Mrv0541 05061307502D
12 11 0 0 0 0 999 V2000
2.9980 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1427 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4283 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 3.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 4 1 0 0 0 0
10 8 1 0 0 0 0
11 10 2 0 0 0 0
12 9 1 0 0 0 0
12 10 1 0 0 0 0
M END
> <DATABASE_ID>
NP0336902
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCCC(=O)OCCC
> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-3-5-6-7-8-10(11)12-9-4-2/h3-9H2,1-2H3
> <INCHI_KEY>
UWZVPQKWYFZLLW-UHFFFAOYSA-N
> <FORMULA>
C10H20O2
> <MOLECULAR_WEIGHT>
172.2646
> <EXACT_MASS>
172.146329884
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
21.659259479245698
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
propyl heptanoate
> <ALOGPS_LOGP>
3.80
> <JCHEM_LOGP>
3.2806891983333326
> <ALOGPS_LOGS>
-3.19
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.032707675023036
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
49.716300000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.12e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
heptanoic acid propyl ester
> <JCHEM_VEBER_RULE>
1
$$$$