Mrv1652304102105192D
12 11 0 0 0 0 999 V2000
-0.1914 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0954 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0954 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8099 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5243 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2388 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 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
7 6 1 4 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341019
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCC(O)=CCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H16O3/c1-2-5-8(10)6-3-4-7-9(11)12/h6,10H,2-5,7H2,1H3,(H,11,12)
> <INCHI_KEY>
RYLMRRQSIJZWMS-UHFFFAOYSA-N
> <FORMULA>
C9H16O3
> <MOLECULAR_WEIGHT>
172.224
> <EXACT_MASS>
172.109944375
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
28
> <JCHEM_AVERAGE_POLARIZABILITY>
19.198349795181944
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-hydroxynon-5-enoic acid
> <ALOGPS_LOGP>
1.61
> <JCHEM_LOGP>
1.9559261070000007
> <ALOGPS_LOGS>
-1.47
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.565139228838383
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.867862962826206
> <JCHEM_PKA_STRONGEST_BASIC>
-4.7959739918722795
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
48.0395
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.77e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxynon-5-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$