Mrv0541 05061306362D
13 13 0 0 0 0 999 V2000
-0.7145 -2.8875 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
0.0000 -2.4750 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 -0.4125 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 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 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
0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
6 4 1 0 0 0 0
7 5 2 0 0 0 0
8 4 2 0 0 0 0
8 5 1 0 0 0 0
9 6 2 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 10 2 0 0 0 0
12 2 1 0 0 0 0
12 9 1 0 0 0 0
13 3 1 0 0 0 0
13 10 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0032640
> <DATABASE_NAME>
hmdb
> <SMILES>
CCOC(=O)C1=CC=C(OC)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C10H12O3/c1-3-13-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H3
> <INCHI_KEY>
FHUODBDRWMIBQP-UHFFFAOYSA-N
> <FORMULA>
C10H12O3
> <MOLECULAR_WEIGHT>
180.2005
> <EXACT_MASS>
180.07864425
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
19.295093875399097
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
ethyl 4-methoxybenzoate
> <ALOGPS_LOGP>
2.53
> <JCHEM_LOGP>
2.175859469
> <ALOGPS_LOGS>
-2.51
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.841898845211732
> <JCHEM_POLAR_SURFACE_AREA>
35.53
> <JCHEM_REFRACTIVITY>
49.295100000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.52e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ethyl 4-methoxybenzoate
> <JCHEM_VEBER_RULE>
1
$$$$