Mrv0541 02241216522D          

 17 17  0  0  0  0            999 V2000
   -0.7380   -2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769   -1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769   -0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380   -0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813   -0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813   -1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559   -2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -1.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   -0.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    1.6004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022   -0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157   -0.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027666

> <DATABASE_NAME>
chemdb

> <SMILES>
NCCCCNC(=O)\C=C/C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O2/c14-9-1-2-10-15-13(17)8-5-11-3-6-12(16)7-4-11/h3-8,16H,1-2,9-10,14H2,(H,15,17)/b8-5-

> <INCHI_KEY>
CJHDBEPXEKGBDW-YVMONPNESA-N

> <FORMULA>
C13H18N2O2

> <MOLECULAR_WEIGHT>
234.2942

> <EXACT_MASS>
234.13682783

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.418677649063316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-N-(4-aminobutyl)-3-(4-hydroxyphenyl)prop-2-enamide

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
0.22419931278505054

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.232370935440716

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.29683990242163

> <JCHEM_PKA_STRONGEST_BASIC>
10.027301810332872

> <JCHEM_POLAR_SURFACE_AREA>
75.35

> <JCHEM_REFRACTIVITY>
69.21950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-N-(4-aminobutyl)-3-(4-hydroxyphenyl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Coumaroylputrescine

> <CAS>
34136-53-3

$$$$