Mrv0541 05061304532D          

 18 18  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023503

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/b6-4-

> <INCHI_KEY>
KTZNZCYTXQYEHT-XQRVVYSFSA-N

> <FORMULA>
C13H18N2O3

> <MOLECULAR_WEIGHT>
250.2936

> <EXACT_MASS>
250.131742452

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.7994836975134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z,2Z)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)propa-2-enimidic acid

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
-0.5541346827587444

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.242955959116387

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.746129187271255

> <JCHEM_PKA_STRONGEST_BASIC>
12.6924592097389

> <JCHEM_POLAR_SURFACE_AREA>
99.07000000000001

> <JCHEM_REFRACTIVITY>
71.72210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z,2Z)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)propa-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Paucine

> <CAS>
29554-26-5

$$$$