Molecule

ID:2049

General Information
Structure
MolImage
Molecular Formula
C₄H₅IN₂O₂
Molecular Mass
239.99917
Exact Mass
239.93957541
Charge
0
InChI
InChI=1S/C4H5IN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9)/t2-/m1/s1
InChIKey
YGKCTZPSAOUUMT-UWTATZPHSA-N
Canonic Smiles
I[C@@H]1CNC(=O)NC1=O
Isomeric Smiles
I[C@@H]1CNC(=O)NC1=O
Calculated Properties
JChem
Acid pKa
7.7762775
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.16782384
LogD (pH = 7.4)
-0.31590825
Log P
-0.16555728
Molar Refractivity
38.4653
Polarizability
15.324422
Polar Surface Area
58.2
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.05
LOG S
-1.28
Solubility (Water)
1.26e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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