Molecule

ID:44897

General Information
Structure
MolImage
Molecular Formula
C₅H₅IN₂O
Molecular Mass
236.01047
Exact Mass
235.94466079
Charge
0
InChI
InChI=1S/C5H5IN2O/c6-5-4(9)3(7)1-2-8-5/h1-2,9H,(H2,7,8)
InChIKey
DSCZXTKPQSVQCH-UHFFFAOYSA-N
Canonic Smiles
Nc1ccnc(c1O)I
Isomeric Smiles
c1cnc(c(c1N)O)I
Calculated Properties
JChem
Acid pKa
8.415423
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.24617295
LogD (pH = 7.4)
0.5374923
Log P
0.5846142
Molar Refractivity
43.653
Polarizability
16.640133
Polar Surface Area
59.14
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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