Mrv0541 02241205142D          

 10 10  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <DATABASE_ID>
T3D3579

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=CC=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H

> <INCHI_KEY>
IQUPABOKLQSFBK-UHFFFAOYSA-N

> <FORMULA>
C6H5NO3

> <MOLECULAR_WEIGHT>
139.1088

> <EXACT_MASS>
139.026943031

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.07571428760675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-nitrophenol

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.6096646836666664

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.427523216783571

> <JCHEM_PKA_STRONGEST_BASIC>
-6.686145017288433

> <JCHEM_POLAR_SURFACE_AREA>
66.05000000000001

> <JCHEM_REFRACTIVITY>
35.3636

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
o-nitrophenol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3579

> <NAME>
2-Nitrophenol

> <CAS>
88-75-5

> <SYNONYMS>
2-(hydroxy(oxido)amino)phenol; 2-Hydroxynitrobenzene; 2-nitrophenol  ammonium salt; O-hydroxynitrobenzene; O-nitrofenol; O-nitrophenol; O-Nitrophenol; O-nitrophenol (molten); Ortho-nitrophenol

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Aromatic Hydrocarbon; Nitrite; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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