Molecule

ID:66588

General Information
Structure
MolImage
Molecular Formula
C₅H₅IN₂O
Molecular Mass
236.01047
Exact Mass
235.94466079
Charge
0
InChI
InChI=1S/C5H5IN2O/c1-9-4-2-3-7-5(6)8-4/h2-3H,1H3
InChIKey
HJMVIKKKZCNEGZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccnc(n1)I
Isomeric Smiles
c1(nc(ccn1)OC)I
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5323794
LogD (pH = 7.4)
1.5323822
Log P
1.5323824
Molar Refractivity
42.2021
Polarizability
16.616663
Polar Surface Area
35.01
Rotatable Bonds
1
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
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References
Bioactivity
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