Molecule

ID:3219

General Information
Structure
Molecular Formula
C₄H₃IN₂O₂
Molecular Mass
237.98329
Exact Mass
237.92392535
Charge
0
InChI
InChI=1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
InChIKey
KSNXJLQDQOIRIP-UHFFFAOYSA-N
Canonic Smiles
Ic1c[nH]c(=O)[nH]c1=O
Isomeric Smiles
Ic1c[nH]c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
8.14125
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.12941484
LogD (pH = 7.4)
0.05887728
Log P
0.13039446
Molar Refractivity
39.3183
Polarizability
15.087186
Polar Surface Area
58.2
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.07
LOG S
-1.47
Solubility (Water)
8.12e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation