UOC
Mrv1652303202019002D
12 11 0 0 0 0 999 V2000
-3.1158 0.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4014 -0.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6868 0.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9723 -0.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2578 0.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4567 -0.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1713 0.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8857 -0.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 0.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3148 -0.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0294 0.2362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3148 -1.0014 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
10 11 2 0 0 0 0
10 12 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB01592
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCCCCCC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3
> <INCHI_KEY>
KYWIYKKSMDLRDC-UHFFFAOYSA-N
> <FORMULA>
C11H22O
> <MOLECULAR_WEIGHT>
170.2918
> <EXACT_MASS>
170.167065326
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
34
> <JCHEM_AVERAGE_POLARIZABILITY>
22.6599784859607
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
undecan-2-one
> <ALOGPS_LOGP>
4.25
> <JCHEM_LOGP>
3.918796310333334
> <ALOGPS_LOGS>
-4.16
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.64344776069631
> <JCHEM_PKA_STRONGEST_BASIC>
-7.270866249933755
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
53.0287
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.18e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
undecan-2-one
> <JCHEM_VEBER_RULE>
1
> <YMDB_ID>
YMDB01592
> <GENERIC_NAME>
2-Undecanone
> <SYNONYMS>
2-Hendecanone; 2-Undecanone; Ketone, methyl nonyl; Methyl n-nonyl ketone; Methyl nonyl ketone; Nonyl methyl ketone; Undecan-2-one; Undecanone-(2)
$$$$