Mrv1652306221604282D
17 17 0 0 0 0 999 V2000
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 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
4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 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
7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
9 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341486
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(O)CCOC(=O)C1=CC=CC=C1C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C12H14O5/c1-8(13)6-7-17-12(16)10-5-3-2-4-9(10)11(14)15/h2-5,8,13H,6-7H2,1H3,(H,14,15)
> <INCHI_KEY>
CTDCWBUTXCPHAM-UHFFFAOYSA-N
> <FORMULA>
C12H14O5
> <MOLECULAR_WEIGHT>
238.239
> <EXACT_MASS>
238.084123551
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
31
> <JCHEM_AVERAGE_POLARIZABILITY>
23.51506236325237
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-[(3-hydroxybutoxy)carbonyl]benzoic acid
> <ALOGPS_LOGP>
1.18
> <JCHEM_LOGP>
1.4207384396666667
> <ALOGPS_LOGS>
-2.40
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
15.588165399696681
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0847129768493393
> <JCHEM_PKA_STRONGEST_BASIC>
-2.5415364560845655
> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001
> <JCHEM_REFRACTIVITY>
60.91600000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.48e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-hydroxybutoxy)carbonyl]benzoic acid
> <JCHEM_VEBER_RULE>
0
$$$$