Mrv0541 02241201532D          

  9  8  0  0  0  0            999 V2000
   11.7612   -7.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7612   -6.6274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467   -7.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4757   -7.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1902   -7.4524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6191   -7.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6191   -6.6274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3336   -7.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9047   -7.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010182

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)CNCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)

> <INCHI_KEY>
NBZBKCUXIYYUSX-UHFFFAOYSA-N

> <FORMULA>
C4H7NO4

> <MOLECULAR_WEIGHT>
133.1027

> <EXACT_MASS>
133.037507717

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
11.626095003093472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(carboxymethyl)amino]acetic acid

> <ALOGPS_LOGP>
-2.50

> <JCHEM_LOGP>
-4.06804657078968

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.895899041436653

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.122315742053777

> <JCHEM_PKA_STRONGEST_BASIC>
8.797441854574897

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
26.8626

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iminodiacetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-(Carboxymethyl)glycine

> <CAS>
142-73-4

> <SYNONYMS>
Iminodiacetate; Iminodiacetic acid

$$$$