Mrv1652305062021412D          

  8  8  0  0  0  0            999 V2000
    2.0930    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3599

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2

> <INCHI_KEY>
CDAWCLOXVUBKRW-UHFFFAOYSA-N

> <FORMULA>
C6H7NO

> <MOLECULAR_WEIGHT>
109.1259

> <EXACT_MASS>
109.052763851

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.156512219698374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminophenol

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.8407545403333332

> <ALOGPS_LOGS>
0.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.349432320471696

> <JCHEM_PKA_STRONGEST_BASIC>
4.517244574079329

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
32.7393

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminophenol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3599

> <NAME>
2-Aminophenol

> <CAS>
95-55-6

> <SYNONYMS>
1-Amino-2-hydroxybenzene; 1-Hydroxy-2-aminobenzene; 2-Amino-1-hydroxybenzene; 2-Amino-phenole; 2-Aminobenzenol; 2-AMINOPHENOL; 2-Hydroxyanaline; 2-Hydroxyaniline; Benzofur GG; Fouramine op; Nako Yellow 3GA; Nako yellow ga; O-aminophenol; O-hydroxyaniline; O-hydroxyphenylamine; Orsin; Ortho-aminophenol; Paradone olive green b; Pelagol 3GA; Pelagol grey GG; Questiomycin b

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Amine; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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