Mrv0541 02241205082D          

 17 19  0  0  0  0            999 V2000
    0.0639   -2.8872    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -2.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -2.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778   -3.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
  5 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2225

> <DATABASE_NAME>
t3db

> <SMILES>
ClCC(=O)C1=CC=C2OC3=CC=CC=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H9ClO2/c15-8-12(16)9-5-6-14-11(7-9)10-3-1-2-4-13(10)17-14/h1-7H,8H2

> <INCHI_KEY>
WRIMNMMGJFHYMN-UHFFFAOYSA-N

> <FORMULA>
C14H9ClO2

> <MOLECULAR_WEIGHT>
244.673

> <EXACT_MASS>
244.029107239

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.118227502151633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-1-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}ethan-1-one

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.2462384256666668

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.263600026620168

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7663283346196024

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
66.38280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-1-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}ethanone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2225

> <NAME>
2-(Chloroacetyl)dibenzofuran

> <CAS>
13067-90-8

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Ester; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

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