Mrv1652306031608592D          

 19 18  0  0  0  0            999 V2000
    2.4453    0.3118    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
    3.5254    1.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    1.8709    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
    1.0950   -1.4032    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
    4.6056    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351   -2.0268    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
    3.2554    0.4677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.6236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    1.7150    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
    4.8757    0.7796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453   -1.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -2.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552   -0.9355    0.0000 O   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  1  1  0  0  0  0
  4  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  1  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12  2  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045250

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N2O7/c13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19/h13H,1-7H2,(H,14,15)(H,16,17)(H,18,19)

> <INCHI_KEY>
URDCARMUOSMFFI-UHFFFAOYSA-N

> <FORMULA>
C10H18N2O7

> <MOLECULAR_WEIGHT>
278.261

> <EXACT_MASS>
278.111400928

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.650293266716574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[bis(carboxymethyl)amino]ethyl}(2-hydroxyethyl)amino)acetic acid

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-4.929326196050746

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6280970283997016

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7843522820883231

> <JCHEM_PKA_STRONGEST_BASIC>
8.95659898124685

> <JCHEM_POLAR_SURFACE_AREA>
138.61

> <JCHEM_REFRACTIVITY>
62.553300000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hedta

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-(carboxymethyl(2-hydroxyethyl)amino)ethyliminodi(acetic acid)

> <CAS>
150-39-0

$$$$