Mrv0541 05061309362D
11 10 0 0 0 0 999 V2000
-3.9039 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
-2.4750 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
-1.0461 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3316 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0974 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8118 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3829 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5263 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3829 0.6039 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
5 4 1 0 0 0 0
6 5 1 0 0 0 0
8 7 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 2 0 0 0 0
M END
> <DATABASE_ID>
FDB016138
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCC(=O)CCO
> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-2-3-4-5-6-9(11)7-8-10/h10H,2-8H2,1H3
> <INCHI_KEY>
KCTDZLVBGWXNSQ-UHFFFAOYSA-N
> <FORMULA>
C9H18O2
> <MOLECULAR_WEIGHT>
158.238
> <EXACT_MASS>
158.13067982
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
19.33629367622135
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-hydroxynonan-3-one
> <ALOGPS_LOGP>
1.99
> <JCHEM_LOGP>
2.0048550056666663
> <ALOGPS_LOGS>
-1.79
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
17.683220525527787
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.789634920603582
> <JCHEM_PKA_STRONGEST_BASIC>
-2.440592542370414
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
45.627300000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.56e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxynonan-3-one
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB016138
> <GENERIC_NAME>
1-Hydroxy-3-nonanone
$$$$