Mrv1533004241509022D
13 13 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 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
7 13 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0005237
> <DATABASE_NAME>
MIME
> <SMILES>
CC(=O)NCCC1=CC=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12)
> <INCHI_KEY>
ATDWJOOPFDQZNK-UHFFFAOYSA-N
> <FORMULA>
C10H13NO2
> <MOLECULAR_WEIGHT>
179.219
> <EXACT_MASS>
179.094628663
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
19.652440172828047
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
N-[2-(4-hydroxyphenyl)ethyl]acetamide
> <ALOGPS_LOGP>
1.12
> <JCHEM_LOGP>
0.9029567383333332
> <ALOGPS_LOGS>
-1.95
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.292043186835194
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.504587488244157
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5688188944233667
> <JCHEM_POLAR_SURFACE_AREA>
49.33
> <JCHEM_REFRACTIVITY>
50.7111
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.03e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(4-hydroxyphenyl)ethyl]acetamide
> <JCHEM_VEBER_RULE>
0
$$$$