Mrv0541 02241221012D
14 13 0 0 0 0 999 V2000
6.1875 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6164 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3309 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0454 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7599 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4743 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1888 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9033 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9033 -2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6177 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3322 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0467 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4730 -3.9849 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
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 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
1 14 1 0 0 0 0
M END
> <DATABASE_ID>
FDB004635
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCC(C)CCC
> <INCHI_IDENTIFIER>
InChI=1S/C14H30/c1-4-6-7-8-9-10-11-13-14(3)12-5-2/h14H,4-13H2,1-3H3
> <INCHI_KEY>
BPHJCXVZYVVFBT-UHFFFAOYSA-N
> <FORMULA>
C14H30
> <MOLECULAR_WEIGHT>
198.388
> <EXACT_MASS>
198.23475096
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
28.613534726961014
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-methyltridecane
> <ALOGPS_LOGP>
7.87
> <JCHEM_LOGP>
6.530137644
> <ALOGPS_LOGS>
-6.60
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0
> <JCHEM_REFRACTIVITY>
66.1638
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.03e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-methyltridecane
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB004635
> <GENERIC_NAME>
4-Methyltridecane
$$$$