Mrv1652306031607162D          

 22 22  0  0  0  0            999 V2000
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  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  9  1  0  0  0  0
 16  2  1  4  0  0  0
 16 11  2  0  0  0  0
 17  4  2  0  0  0  0
 17 10  1  4  0  0  0
 18  3  1  0  0  0  0
 19  4  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043791

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)=NC1=C(I)C(C(O)=NCCO)=C(I)C(C(O)=O)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)

> <INCHI_KEY>
OLAOYPRJVHUHCF-UHFFFAOYSA-N

> <FORMULA>
C12H11I3N2O5

> <MOLECULAR_WEIGHT>
643.942

> <EXACT_MASS>
643.78021

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
41.93688825098448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2-hydroxyethyl)-C-hydroxycarbonimidoyl]-5-[(1-hydroxyethylidene)amino]-2,4,6-triiodobenzoic acid

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
3.227895681721764

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.459245420546499

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8715095631059406

> <JCHEM_PKA_STRONGEST_BASIC>
1.9130683171563758

> <JCHEM_POLAR_SURFACE_AREA>
122.71000000000002

> <JCHEM_REFRACTIVITY>
109.80890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ioxitalamic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-acetylamino-5-(2-hydroxy-ethylcarbamoyl)-2,4,6-triiodo-benzoate

> <CAS>
28179-44-4

$$$$