Mrv0541 09121202162D          

 19 19  0  0  0  0            999 V2000
    0.3708   -2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884   -0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533   -0.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133   -2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133   -2.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732   -0.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557    0.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133    2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    2.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    0.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533    0.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033845

> <DATABASE_NAME>
chemdb

> <SMILES>
NC(CCC(=O)NNC1=CC=C(C=O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,7,10,14H,5-6,13H2,(H,15,17)(H,18,19)

> <INCHI_KEY>
OLPOUQMVOMXOGV-UHFFFAOYSA-N

> <FORMULA>
C12H15N3O4

> <MOLECULAR_WEIGHT>
265.2652

> <EXACT_MASS>
265.106255983

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.467208402764335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[N'-(4-formylphenyl)hydrazinecarbonyl]butanoic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-2.1866470740049695

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.267076927335932

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8628078247650501

> <JCHEM_PKA_STRONGEST_BASIC>
9.311963611956147

> <JCHEM_POLAR_SURFACE_AREA>
121.52000000000001

> <JCHEM_REFRACTIVITY>
69.3745

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-[N'-(4-formylphenyl)hydrazinecarbonyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Agaritinal

> <CAS>
114847-20-0

$$$$