Mrv0541 02241209202D          

 20 20  0  0  0  0            999 V2000
    0.0021   -0.0027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703    0.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2853   -0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2853   -0.8277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003    0.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -1.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  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  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  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
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027665

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/b8-5+

> <INCHI_KEY>
AKIHYQWCLCDMMI-VMPITWQZSA-N

> <FORMULA>
C14H20N4O2

> <MOLECULAR_WEIGHT>
276.3342

> <EXACT_MASS>
276.158625904

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.935679747006805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-(4-carbamimidamidobutyl)-3-(4-hydroxyphenyl)prop-2-enamide

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.31499429760667114

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.089945711064704

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.416651949882729

> <JCHEM_PKA_STRONGEST_BASIC>
12.224906973793253

> <JCHEM_POLAR_SURFACE_AREA>
111.23

> <JCHEM_REFRACTIVITY>
89.93410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-(4-carbamimidamidobutyl)-3-(4-hydroxyphenyl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Hydroxycinnamoylagmatine

> <CAS>
7295-86-5

$$$$