Mrv0541 02241215422D
21 21 0 0 0 0 999 V2000
-3.9295 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9295 -0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2161 -1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5039 -0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5039 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2161 0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2161 1.4427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6429 0.6179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7891 -1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0742 -0.6179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9295 1.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3608 -1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3539 -0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3608 -1.8551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0687 -1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7836 -0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4984 -1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2133 -0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9281 -1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6429 -0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9281 -1.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 11 1 0 0 0 0
9 10 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015198
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(CNC(=O)CCC\C=C\C(C)C)=CC=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO3/c1-13(2)7-5-4-6-8-17(20)18-12-14-9-10-15(19)16(11-14)21-3/h5,7,9-11,13,19H,4,6,8,12H2,1-3H3,(H,18,20)/b7-5+
> <INCHI_KEY>
UTNZMGHHFHHIAY-FNORWQNLSA-N
> <FORMULA>
C17H25NO3
> <MOLECULAR_WEIGHT>
291.3853
> <EXACT_MASS>
291.183443671
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
33.76956525090891
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(5E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyloct-5-enamide
> <ALOGPS_LOGP>
3.23
> <JCHEM_LOGP>
3.3051008793333336
> <ALOGPS_LOGS>
-4.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.915370596053801
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.92869161395119
> <JCHEM_PKA_STRONGEST_BASIC>
-0.5318099050261557
> <JCHEM_POLAR_SURFACE_AREA>
58.56
> <JCHEM_REFRACTIVITY>
85.7164
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.58e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyloct-5-enamide
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015198
> <GENERIC_NAME>
Norcapsaicin
$$$$