Mrv1652305261923552D
12 11 0 0 0 0 999 V2000
0.7009 -1.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7009 -1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4434 -0.6184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0416 -0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7009 -1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4434 -0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4434 0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7009 0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7009 1.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0416 1.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7009 1.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7009 0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 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
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0030942
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCC(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C11H24O/c1-3-4-5-6-7-8-9-10-11(2)12/h11-12H,3-10H2,1-2H3
> <INCHI_KEY>
XMUJIPOFTAHSOK-UHFFFAOYSA-N
> <FORMULA>
C11H24O
> <MOLECULAR_WEIGHT>
172.3077
> <EXACT_MASS>
172.18271539
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
36
> <JCHEM_AVERAGE_POLARIZABILITY>
23.47600287123472
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
undecan-2-ol
> <ALOGPS_LOGP>
4.68
> <JCHEM_LOGP>
3.8893089606666673
> <ALOGPS_LOGS>
-3.89
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
17.683061087845683
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6252290801762976
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
54.159699999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.23e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-undecanol
> <JCHEM_VEBER_RULE>
1
$$$$