Mrv0541 02241219392D
20 20 0 0 0 0 999 V2000
-3.5729 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5729 -0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8593 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1470 -0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1470 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8593 0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8593 1.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2867 0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4320 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7170 -0.6181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5743 1.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0035 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7116 -0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0035 -1.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4266 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1416 -0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8566 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5717 -0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5717 0.2069 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 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015196
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(CNC(=O)CC\C=C\C(C)C)=CC=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO3/c1-12(2)6-4-5-7-16(19)17-11-13-8-9-14(18)15(10-13)20-3/h4,6,8-10,12,18H,5,7,11H2,1-3H3,(H,17,19)/b6-4+
> <INCHI_KEY>
UTTHCQMKBGTYNK-GQCTYLIASA-N
> <FORMULA>
C16H23NO3
> <MOLECULAR_WEIGHT>
277.3587
> <EXACT_MASS>
277.167793607
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
31.459265130615723
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methylhept-4-enamide
> <ALOGPS_LOGP>
2.76
> <JCHEM_LOGP>
2.8605322143333334
> <ALOGPS_LOGS>
-3.94
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.872438043879242
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.928691474558368
> <JCHEM_PKA_STRONGEST_BASIC>
-0.6750809278225222
> <JCHEM_POLAR_SURFACE_AREA>
58.56
> <JCHEM_REFRACTIVITY>
81.1154
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.21e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methylhept-4-enamide
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015196
> <GENERIC_NAME>
Dinorcapsaicin
$$$$