Mrv1652306031608332D          

 15 14  0  0  0  0            999 V2000
    2.7153    1.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149    0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655    1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955    0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955    2.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252   -0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    2.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356    2.9623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757   -0.7796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1457    0.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651    0.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  7  2  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  3  1  0  0  0  0
 15  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044771

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCOCCN(CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO6/c10-2-4-15-3-1-9(5-7(11)12)6-8(13)14/h10H,1-6H2,(H,11,12)(H,13,14)

> <INCHI_KEY>
KWIQAPHZTBNXCB-UHFFFAOYSA-N

> <FORMULA>
C8H15NO6

> <MOLECULAR_WEIGHT>
221.209

> <EXACT_MASS>
221.089937207

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.452899873858478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-4.174426755791002

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.2661251443170065

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5572800946586973

> <JCHEM_PKA_STRONGEST_BASIC>
7.199246119004867

> <JCHEM_POLAR_SURFACE_AREA>
107.30000000000001

> <JCHEM_REFRACTIVITY>
49.493100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(carboxymethyl)[2-(2-hydroxyethoxy)ethyl]amino]acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-carboxymethyl-N-(2-(2-hydroxyethoxy)ethyl)glycin

> <CAS>
158877-03-3

$$$$