Mrv1652305271900262D
10 10 0 0 0 0 999 V2000
0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 2 0 0 0 0
7 1 1 0 0 0 0
8 5 2 0 0 0 0
8 6 1 0 0 0 0
9 7 2 0 0 0 0
10 7 1 0 0 0 0
10 8 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB00838
> <DATABASE_NAME>
YMDB
> <SMILES>
CC(=O)OC1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3
> <INCHI_KEY>
IPBVNPXQWQGGJP-UHFFFAOYSA-N
> <FORMULA>
C8H8O2
> <MOLECULAR_WEIGHT>
136.1479
> <EXACT_MASS>
136.0524295
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
14.115643849777472
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
phenyl acetate
> <ALOGPS_LOGP>
1.59
> <JCHEM_LOGP>
1.5805067903333332
> <ALOGPS_LOGS>
-1.79
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.141168547963835
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
37.190400000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.19e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
phenyl acetate
> <JCHEM_VEBER_RULE>
1
> <YMDB_ID>
YMDB00838
> <GENERIC_NAME>
Phenyl acetate
> <SYNONYMS>
Acetic acid, phenyl ester; Acetyl phenol; Acetylphenol; Fenylester kyseliny octove; Phenol acetate; Phenyl acetate; Phenyl ester of acetic acid
$$$$