Mrv0541 05061308122D
14 14 0 0 0 0 999 V2000
2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 2.0625 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
7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 3.3000 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
4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 3.7125 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
6 2 1 0 0 0 0
7 4 1 0 0 0 0
8 5 2 0 0 0 0
10 9 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 6 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>
NP0337101
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCC(=O)OCCC1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
> <INCHI_KEY>
WFNDDSQUKATKNX-UHFFFAOYSA-N
> <FORMULA>
C12H16O2
> <MOLECULAR_WEIGHT>
192.2542
> <EXACT_MASS>
192.115029756
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
22.04818622450907
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-phenylethyl butanoate
> <ALOGPS_LOGP>
3.26
> <JCHEM_LOGP>
3.080787176
> <ALOGPS_LOGS>
-3.66
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.033337196507908
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
56.00830000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.16e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-phenylethyl butanoate
> <JCHEM_VEBER_RULE>
1
$$$$