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>
CHEM030060

> <DATABASE_NAME>
chemdb

> <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

> <NAME>
Dinorcapsaicin

> <CAS>
61229-09-2

$$$$