Mrv0541 02241221412D
9 9 0 0 0 0 999 V2000
0.7145 2.0625 0.0000 N 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
0.0000 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
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 C 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
1 8 1 0 0 0 0
8 9 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0302429
> <DATABASE_NAME>
hmdb
> <SMILES>
CCNC1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
> <INCHI_KEY>
OJGMBLNIHDZDGS-UHFFFAOYSA-N
> <FORMULA>
C8H11N
> <MOLECULAR_WEIGHT>
121.1796
> <EXACT_MASS>
121.089149357
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
14.469549903444758
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-ethylaniline
> <ALOGPS_LOGP>
2.23
> <JCHEM_LOGP>
1.802831898
> <ALOGPS_LOGS>
-1.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
4.914417201192731
> <JCHEM_POLAR_SURFACE_AREA>
12.03
> <JCHEM_REFRACTIVITY>
41.0004
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.96e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ethylaniline
> <JCHEM_VEBER_RULE>
1
$$$$