Mrv0541 05061312292D
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
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
2.8579 4.1250 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
3.5724 2.8875 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
2.1434 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 2 0 0 0 0
4 3 2 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 2 0 0 0 0
9 8 2 0 0 0 0
10 2 1 0 0 0 0
11 6 2 0 0 0 0
11 7 1 0 0 0 0
11 8 1 0 0 0 0
12 9 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>
NP0338304
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C=CCOC(=O)\C=C/C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C12H12O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2-9H,1,10H2/b9-8-
> <INCHI_KEY>
KCMITHMNVLRGJU-HJWRWDBZSA-N
> <FORMULA>
C12H12O2
> <MOLECULAR_WEIGHT>
188.2225
> <EXACT_MASS>
188.083729628
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
20.86366842033411
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
prop-2-en-1-yl (2Z)-3-phenylprop-2-enoate
> <ALOGPS_LOGP>
3.19
> <JCHEM_LOGP>
3.246563472666666
> <ALOGPS_LOGS>
-3.78
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.818163353551536
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
56.99170000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.11e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
prop-2-en-1-yl (2Z)-3-phenylprop-2-enoate
> <JCHEM_VEBER_RULE>
1
$$$$