Mrv0541 05061304462D          

 18 17  0  0  0  0            999 V2000
    6.0473    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.8711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 18 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023159

> <DATABASE_NAME>
chemdb

> <SMILES>
NCCCC(NC(CCC(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N2O6/c11-5-1-2-6(9(15)16)12-7(10(17)18)3-4-8(13)14/h6-7,12H,1-5,11H2,(H,13,14)(H,15,16)(H,17,18)

> <INCHI_KEY>
UXZAXFPFSQRZOZ-UHFFFAOYSA-N

> <FORMULA>
C10H18N2O6

> <MOLECULAR_WEIGHT>
262.2597

> <EXACT_MASS>
262.116486318

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
25.459325752250876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-amino-1-carboxybutyl)amino]pentanedioic acid

> <ALOGPS_LOGP>
-3.25

> <JCHEM_LOGP>
-6.1543292786205654

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1915041763285137

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.582275579961246

> <JCHEM_PKA_STRONGEST_BASIC>
10.236679663561041

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
59.352000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-amino-1-carboxybutyl)amino]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Nopalinic acid

> <CAS>
63409-16-5

$$$$