Mrv2104 05262301512D
13 12 0 0 0 0 999 V2000
4.2355 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2368 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5224 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9513 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6658 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3802 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6658 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 2 0 0 0 0
13 10 1 0 0 0 0
M END
> <DATABASE_ID>
NP0334972
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCC(O)CCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1/C10H20O3/c1-2-3-4-6-9(11)7-5-8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)
> <INCHI_KEY>
LMHJFKYQYDSOQO-UHFFFAOYNA-N
> <FORMULA>
C10H20O3
> <MOLECULAR_WEIGHT>
188.267
> <EXACT_MASS>
188.141244504
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
33
> <JCHEM_AVERAGE_POLARIZABILITY>
22.112205970044844
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-hydroxydecanoic acid
> <JCHEM_LOGP>
2.202452260666666
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
18.55174116277492
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7076919117657985
> <JCHEM_PKA_STRONGEST_BASIC>
-1.245268972656368
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
51.1471
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy capric acid
> <JCHEM_VEBER_RULE>
0
$$$$