Molecule

ID:43832

General Information
Structure
MolImage
Molecular Formula
C₆H₅IN₂O₄
Molecular Mass
296.01937
Exact Mass
295.92940465
Charge
0
InChI
InChI=1S/C6H5IN2O4/c1-13-5(11)3-2(7)4(10)9-6(12)8-3/h1H3,(H2,8,9,10,12)
InChIKey
GPLIKJXNEXUIGI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1[nH]c(=O)[nH]c(=O)c1I
Isomeric Smiles
c1(c(c(=O)[nH]c(=O)[nH]1)I)C(=O)OC
Calculated Properties
JChem
Acid pKa
7.4450474
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.13240354
LogD (pH = 7.4)
-0.13745984
Log P
0.13724834
Molar Refractivity
51.3927
Polarizability
19.650682
Polar Surface Area
84.5
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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