Mrv0541 05041413482D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    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
    1.4289    0.8250    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    0.8250    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 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
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM063857

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(CN)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N/c1-7-3-2-4-8(5-7)6-9/h2-5H,6,9H2,1H3

> <INCHI_KEY>
RGXUCUWVGKLACF-UHFFFAOYSA-N

> <FORMULA>
C8H11N

> <MOLECULAR_WEIGHT>
121.1796

> <EXACT_MASS>
121.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.437154163934807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-methylphenyl)methanamine

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.6124356413333332

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.548021500223092

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
39.5726

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzenemethanamine, 3-methyl-

> <JCHEM_VEBER_RULE>
1

> <NAME>
Benzenemethanamine, 3-methyl-

> <CAS>
100-81-2

> <SYNONYMS>
(3-methylbenzyl)amine; (3-methylphenyl)methanamine; (3-methylphenyl)methylamine; (3-Methylphenyl)methylamine, 3-(Aminomethyl)toluene; (3-methylphenyl)methylammonium; 1-(3-Methylphenyl)methanamine; 3-(Aminomethyl)toluene; 3-methyl benzylamine; 3-Methyl-benzylamine; 3-Methylbenzenemethanamine; 3-Methylbenzyl amine; 3-Methylbenzylamine; 3-Methylbenzylamine 97%; 3-tolylmethylamine; 507474; Benzenemethanamine, 3-methyl-; Benzylamine, m-methyl-; m-Methylbenzylamine; m-Methylbenzylamine (en); m-Tolylmethanamine; m-Xylylamine; [100-81-2]

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