Mrv0541 02241211262D          

 21 21  0  0  0  0            999 V2000
   -0.0004    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    2.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772    1.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    0.0406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -1.6824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -2.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772    1.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384    0.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384   -0.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025    0.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -0.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951   -1.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -1.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -1.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384   -1.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772   -1.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772   -0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159    0.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  9 10  1  0  0  0  0
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 13 14  2  0  0  0  0
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 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027669

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(\C=C/C(=O)NCCCCN)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O4/c1-20-12-9-11(10-13(21-2)15(12)19)5-6-14(18)17-8-4-3-7-16/h5-6,9-10,19H,3-4,7-8,16H2,1-2H3,(H,17,18)/b6-5-

> <INCHI_KEY>
ZYERUQAOCQZPJW-WAYWQWQTSA-N

> <FORMULA>
C15H22N2O4

> <MOLECULAR_WEIGHT>
294.3462

> <EXACT_MASS>
294.157957202

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.44256963677573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-N-(4-aminobutyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
-0.11846795402318908

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.706235694109104

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.210889657369318

> <JCHEM_PKA_STRONGEST_BASIC>
10.002442023684862

> <JCHEM_POLAR_SURFACE_AREA>
93.81000000000002

> <JCHEM_REFRACTIVITY>
82.1459

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-N-(4-aminobutyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sinapoylputrescine

> <CAS>
70185-57-8

$$$$