Mrv1572004221603182D          

 20 20  0  0  0  0            999 V2000
    3.3809    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    7.2849    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    4.4270    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    5.8559    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    7.2849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    4.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  5  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 10  1  0  0  0  0
 17  4  1  0  0  0  0
 17  6  1  0  0  0  0
 17 11  1  0  0  0  0
 18  6  2  0  0  0  0
 19 12  2  0  0  0  0
 20 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016732

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CN(C(C)=O)C1=C(I)C=C(I)C(N)=C1I)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20)

> <INCHI_KEY>
GSVQIUGOUKJHRC-UHFFFAOYSA-N

> <FORMULA>
C12H13I3N2O3

> <MOLECULAR_WEIGHT>
613.96

> <EXACT_MASS>
613.80603

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
40.06283088674394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[N-(3-amino-2,4,6-triiodophenyl)acetamido]-2-methylpropanoic acid

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.9922528486730964

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.711646607721462

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7404995325308272

> <JCHEM_PKA_STRONGEST_BASIC>
1.5826160165531684

> <JCHEM_POLAR_SURFACE_AREA>
83.63

> <JCHEM_REFRACTIVITY>
104.1833

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iocetamic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Iocetamic acid

> <CAS>
16034-77-8

$$$$