Mrv1652310091706092D
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
-2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 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 2.0625 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
-3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 0.8250 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
4 2 1 0 0 0 0
5 3 2 0 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
9 2 2 0 0 0 0
9 3 1 0 0 0 0
9 6 1 0 0 0 0
10 4 2 0 0 0 0
10 5 1 0 0 0 0
11 8 2 0 0 0 0
12 10 1 0 0 0 0
13 7 1 0 0 0 0
13 8 1 0 0 0 0
M END
> <DATABASE_ID>
FDB000345
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=O)OCCC1=CC=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C10H12O3/c1-8(11)13-7-6-9-2-4-10(12)5-3-9/h2-5,12H,6-7H2,1H3
> <INCHI_KEY>
LDLOCPJLLDCCGO-UHFFFAOYSA-N
> <FORMULA>
C10H12O3
> <MOLECULAR_WEIGHT>
180.2005
> <EXACT_MASS>
180.07864425
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
19.14457580404791
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)ethyl acetate
> <ALOGPS_LOGP>
2.52
> <JCHEM_LOGP>
1.632117342333333
> <ALOGPS_LOGS>
-2.35
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.50374098871597
> <JCHEM_PKA_STRONGEST_BASIC>
-5.958337605116474
> <JCHEM_POLAR_SURFACE_AREA>
46.53
> <JCHEM_REFRACTIVITY>
48.761300000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.98e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxyphenyl)ethyl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB000345
> <GENERIC_NAME>
p-HPEA-AC
$$$$