Mrv1652303202019002D
9 8 0 0 0 0 999 V2000
1.0461 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 0.6039 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 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
M CHG 1 9 -1
M END
> <DATABASE_ID>
NP0339648
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCCC([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/p-1
> <INCHI_KEY>
MNWFXJYAOYHMED-UHFFFAOYSA-M
> <FORMULA>
C7H13O2
> <MOLECULAR_WEIGHT>
129.18
> <EXACT_MASS>
129.092103239
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
14.889233521971196
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
heptanoate
> <ALOGPS_LOGP>
2.45
> <JCHEM_LOGP>
2.2554647926666664
> <ALOGPS_LOGS>
-1.65
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.147893056329631
> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995
> <JCHEM_REFRACTIVITY>
46.5117
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.33e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
enanthate
> <JCHEM_VEBER_RULE>
0
$$$$