Mrv0541 05061304522D          

 19 19  0  0  0  0            999 V2000
    3.1553   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4733   -6.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0132   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7277   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0132   -5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8010   -3.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9853   -3.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7277   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2135   -4.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7277   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3805   -4.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0132   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9121   -5.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4421   -5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1238   -5.6871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843   -1.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  6  2  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  2  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  3  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 19 13  1  0  0  0  0
 19 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023467

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(=O)OCC\C=C\C=C/C1=NC(C)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO2/c1-3-16(18)19-13-9-5-4-6-11-15-12-8-7-10-14(2)17-15/h4-8,10-12,14H,3,9,13H2,1-2H3/b5-4+,11-6-

> <INCHI_KEY>
AWLYBJONQDYQAK-QTJNYWJXSA-N

> <FORMULA>
C16H21NO2

> <MOLECULAR_WEIGHT>
259.3434

> <EXACT_MASS>
259.157228921

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.7899011078364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E,5Z)-6-(2-methyl-2H-azepin-7-yl)hexa-3,5-dien-1-yl propanoate

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.4868369796666663

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.23001724427778

> <JCHEM_POLAR_SURFACE_AREA>
38.66

> <JCHEM_REFRACTIVITY>
82.66849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5Z)-6-(7-methyl-7H-azepin-2-yl)hexa-3,5-dien-1-yl propanoate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Norchalciporyl propionate

> <CAS>
112448-75-6

$$$$