Mrv0541 02241217252D
23 23 0 0 0 0 999 V2000
-2.4828 -3.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7684 -4.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0539 -3.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3394 -4.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3750 -3.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0895 -4.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8040 -3.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5185 -4.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2329 -3.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9474 -4.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6619 -3.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3763 -4.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0908 -3.7945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3763 -5.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6619 -5.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6619 -6.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9474 -5.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4828 -2.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1973 -2.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1973 -1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4828 -1.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4828 -0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7684 -0.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 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
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
10 17 1 0 0 0 0
1 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
M END
> <DATABASE_ID>
CHEM031890
> <DATABASE_NAME>
chemdb
> <SMILES>
CCC\C=C/C\C=C/CCCCCCCC1=CC(O)=CC(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h4-5,7-8,16-18,22-23H,2-3,6,9-15H2,1H3/b5-4-,8-7-
> <INCHI_KEY>
UFMJCOLGRWKUKO-UTOQUPLUSA-N
> <FORMULA>
C21H32O2
> <MOLECULAR_WEIGHT>
316.4776
> <EXACT_MASS>
316.240230268
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
39.383082149268006
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzene-1,3-diol
> <ALOGPS_LOGP>
7.76
> <JCHEM_LOGP>
7.379654558666667
> <ALOGPS_LOGS>
-5.73
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.811350807001979
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.359032641616453
> <JCHEM_PKA_STRONGEST_BASIC>
-5.665057916048885
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
101.70819999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.83e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzene-1,3-diol
> <JCHEM_VEBER_RULE>
0
> <NAME>
5-(8,11-Pentadecadienyl)-1,3-benzenediol
> <CAS>
79473-25-9
$$$$