Mrv0541 02241221102D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
    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
    0.7145   -1.2375    0.0000 N   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003940

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3

> <INCHI_KEY>
BHAAPTBBJKJZER-UHFFFAOYSA-N

> <FORMULA>
C7H9NO

> <MOLECULAR_WEIGHT>
123.1525

> <EXACT_MASS>
123.068413915

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.261918798904134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methoxyaniline

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
0.9866485963333335

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.109528644858008

> <JCHEM_POLAR_SURFACE_AREA>
35.25

> <JCHEM_REFRACTIVITY>
37.22160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-anisidine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4986

> <NAME>
p-Anisidine

> <CAS>
104-94-9

> <SYNONYMS>
1-Amino-4-methoxybenzene; 1-Methoxy-4-amino-benzen (p-anisidin); 1-Methoxy-4-amino-benzene / p-anisidine; 4-Aminoanisole; 4-Anisidine; 4-Methoxy-1-aminobenzene; 4-METHOXY-ANILINE; 4-Methoxy-Benzenamine; 4-Methoxy-phenylamine; 4-methoxyaniline; 4-Methoxyaniline; 4-Methoxybenzenamine; 4-Methoxybenzeneamine; <i>para</i>-Anisidine; Benzenamine, 4-methoxy-; beta -anisidine; p-Amino-Anisole; P-Aminoanisole; P-Anisidine; P-Anisylamine; P-Dianisidine; p-Methoxy-Aniline; p-Methoxyaniline; p-Methoxyphenylamine; Para-anisidine

> <TYPES>
Food Toxin; Plant Toxin; Metabolite; Natural Compound

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