Mrv0541 05061312342D
14 14 0 0 0 0 999 V2000
-0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.1250 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
2.8579 2.4750 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
2.1434 3.7125 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
0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
4 3 2 0 0 0 0
5 3 1 0 0 0 0
7 4 1 0 0 0 0
8 5 2 0 0 0 0
9 6 2 0 0 0 0
10 6 1 0 0 0 0
11 7 2 0 0 0 0
11 8 1 0 0 0 0
11 9 1 0 0 0 0
12 2 1 0 0 0 0
13 12 2 0 0 0 0
14 10 1 0 0 0 0
14 12 1 0 0 0 0
M END
> <DATABASE_ID>
NP0338329
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCC(=O)OC\C=C/C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C12H14O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-9H,2,10H2,1H3/b9-6-
> <INCHI_KEY>
KGDJMNKPBUNHGY-TWGQIWQCSA-N
> <FORMULA>
C12H14O2
> <MOLECULAR_WEIGHT>
190.2384
> <EXACT_MASS>
190.099379692
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
21.611601919668136
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2Z)-3-phenylprop-2-en-1-yl propanoate
> <ALOGPS_LOGP>
3.36
> <JCHEM_LOGP>
2.9574729793333328
> <ALOGPS_LOGS>
-3.38
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.040313712707756
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
56.970900000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.93e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-phenylprop-2-en-1-yl propanoate
> <JCHEM_VEBER_RULE>
1
$$$$