Mrv2104 05262315232D
13 13 0 0 0 0 999 V2000
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 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 2.0625 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
2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
5 4 2 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 2 0 0 0 0
9 2 1 0 0 0 0
10 7 2 0 0 0 0
10 8 1 0 0 0 0
10 9 1 0 0 0 0
11 3 1 0 0 0 0
12 11 2 0 0 0 0
13 9 1 0 0 0 0
13 11 1 0 0 0 0
M END
> <DATABASE_ID>
NP0337879
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCC(=O)OC(C)C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1/C11H14O2/c1-3-11(12)13-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
> <INCHI_KEY>
WCIQNYOXLZQQMU-UHFFFAOYNA-N
> <FORMULA>
C11H14O2
> <MOLECULAR_WEIGHT>
178.231
> <EXACT_MASS>
178.099379691
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
27
> <JCHEM_AVERAGE_POLARIZABILITY>
19.967840584403966
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-phenylethyl propanoate
> <JCHEM_LOGP>
2.7641323306666665
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.049840916916649
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
51.071100000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
2-phenethyl propionate
> <JCHEM_VEBER_RULE>
1
$$$$