Mrv0541 02241221432D          

 15 12  0  0  0  0            999 V2000
   -2.2582    0.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437   -0.9868    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8293    0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273   -0.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    0.5527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148    1.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    0.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286   -0.5743    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3858    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6368    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  4   3  -1  13  -1  14   1  15   1
M  END
> <DATABASE_ID>
CHEM004399

> <DATABASE_NAME>
chemdb

> <SMILES>
[NH4+].[NH4+].OC(=O)C(O)(CC([O-])=O)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7.2H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H3

> <INCHI_KEY>
YXVFQADLFFNVDS-UHFFFAOYSA-N

> <FORMULA>
C6H14N2O7

> <MOLECULAR_WEIGHT>
226.1846

> <EXACT_MASS>
226.080100812

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
14.658612717174478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diammonium 3-carboxy-3-hydroxypentanedioate

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680714

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185693450231931

> <JCHEM_POLAR_SURFACE_AREA>
137.79000000000002

> <JCHEM_REFRACTIVITY>
57.2981

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diammonium 3-carboxy-3-hydroxypentanedioate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ammonium citrate, dibasic

> <CAS>
3012-65-5

> <SYNONYMS>
Ammonium citrate (2:1); Ammonium monohydrogen citrate; Diammonium hydrogen 2-hydroxypropane-1,2,3-tricarboxylate

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