Mrv0541 08221314142D          

 21 20  0  0  0  0            999 V2000
   -2.2506    2.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361    1.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -2.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073    0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072    0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216    0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072   -0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218    0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072    1.5881    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218   -0.8869    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361   -0.8869    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361    0.7631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072   -1.7119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216    2.0006    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3218   -1.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362    0.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218    1.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  3  2  0  0  0  0
 15  9  1  4  0  0  0
 16  4  2  0  0  0  0
 16 10  1  4  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 19 11  2  0  0  0  0
 20 11  1  0  0  0  0
M  CHG  2  17  -1  21   1
M  END
> <DATABASE_ID>
CHEM016663

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].CC(O)=NC1=C(I)C(C(O)=O)=C(I)C(N=C(C)[O-])=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C11H9I3N2O4.Na/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);/q;+1/p-1

> <INCHI_KEY>
ZEYOIOAKZLALAP-UHFFFAOYSA-M

> <FORMULA>
C11H8I3N2NaO4

> <MOLECULAR_WEIGHT>
635.8954

> <EXACT_MASS>
635.751581689

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.54756255026672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium N-{3-carboxy-5-[(1-hydroxyethylidene)amino]-2,4,6-triiodophenyl}ethanecarboximidate

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
4.347996234333333

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.771194170858762

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4825491954961194

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7175388086393254

> <JCHEM_POLAR_SURFACE_AREA>
105.31000000000002

> <JCHEM_REFRACTIVITY>
115.18820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium N-{3-carboxy-5-[(1-hydroxyethylidene)amino]-2,4,6-triiodophenyl}ethanecarboximidate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Diatrizoate sodium

> <CAS>
737-31-5

> <SYNONYMS>
sodium 3,5-diacetamido-2,4,6-triiodobenzoate

$$$$