Mrv1652305271900132D          

 13 12  0  0  0  0            999 V2000
    2.1153   -4.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298   -4.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443   -4.7765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2587   -4.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9732   -4.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6877   -4.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021   -4.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1166   -4.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2587   -3.5390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153   -5.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008   -4.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1166   -3.5390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8311   -4.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
 10  1  2  0  0  0  0
 11  1  1  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000590

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(=O)CCCC(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO5/c9-5(8-4-7(12)13)2-1-3-6(10)11/h1-4H2,(H,8,9)(H,10,11)(H,12,13)

> <INCHI_KEY>
NBLKTRLPZFCMJG-UHFFFAOYSA-N

> <FORMULA>
C7H11NO5

> <MOLECULAR_WEIGHT>
189.1659

> <EXACT_MASS>
189.063722467

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.67627289023406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(carboxymethyl)carbamoyl]butanoic acid

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-1.0591975420000002

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.301716576145145

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4690609880358116

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8926575344090852

> <JCHEM_POLAR_SURFACE_AREA>
103.7

> <JCHEM_REFRACTIVITY>
40.9415

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(carboxymethylcarbamoyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000590

> <GENERIC_NAME>
Glutarylglycine

> <SYNONYMS>
5-[(carboxymethyl)amino]-5-oxo-Pentanoate; 5-[(carboxymethyl)amino]-5-oxo-Pentanoic acid; Glutarylglycine; N-(carboxymethyl)-Glutaramic acid

$$$$