Mrv0541 05061311512D
12 12 0 0 0 0 999 V2000
0.7145 -1.2375 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
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
0.7145 2.0625 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
0.0000 3.3000 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 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 3 1 0 0 0 0
6 4 2 0 0 0 0
8 1 1 0 0 0 0
8 3 2 0 0 0 0
8 4 1 0 0 0 0
9 2 1 0 0 0 0
10 5 2 0 0 0 0
10 6 1 0 0 0 0
10 7 1 0 0 0 0
11 9 2 0 0 0 0
12 7 1 0 0 0 0
12 9 1 0 0 0 0
M END
> <DATABASE_ID>
NP0338243
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(=O)OCC1=CC=C(C)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-8-3-5-10(6-4-8)7-12-9(2)11/h3-6H,7H2,1-2H3
> <INCHI_KEY>
WDCUPFMSLUIQBH-UHFFFAOYSA-N
> <FORMULA>
C10H12O2
> <MOLECULAR_WEIGHT>
164.2011
> <EXACT_MASS>
164.083729628
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
18.181720826850498
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4-methylphenyl)methyl acetate
> <ALOGPS_LOGP>
2.71
> <JCHEM_LOGP>
2.1604428483333336
> <ALOGPS_LOGS>
-3.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.005728630627805
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
47.06660000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.58e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
P-methylbenzyl acetate
> <JCHEM_VEBER_RULE>
1
$$$$