Mrv1652305261923592D          

  8  8  0  0  0  0            999 V2000
    0.7152    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304    0.8257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152   -0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -0.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3600

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=CC=C(O)C=C1

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

> <INCHI_KEY>
PLIKAWJENQZMHA-UHFFFAOYSA-N

> <FORMULA>
C6H7NO

> <MOLECULAR_WEIGHT>
109.1259

> <EXACT_MASS>
109.052763851

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.228679945564583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-aminophenol

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.8407545403333332

> <ALOGPS_LOGS>
0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.399947855076482

> <JCHEM_PKA_STRONGEST_BASIC>
5.427758069827587

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
32.7393

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminophenol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3600

> <NAME>
4-Aminophenol

> <CAS>
123-30-8

> <SYNONYMS>
1-Amino-4-hydroxybenzene; 4-Amino-1-hydroxybenzene; 4-Aminobenzenol; 4-Hydroxyaniline; Activol; Aminophenol; Energol; Fouramine P; p-Aminophenol; p-Hydroxyaniline; p-Hydroxyphenylamine; Paramidophenol; Paranol

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Amine; Food Toxin; Metabolite; Cosmetic Toxin; Household Toxin; Synthetic Compound

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