Molecule

ID:64169

General Information
Structure
MolImage
Molecular Formula
C₅H₅IN₂O
Molecular Mass
236.01047
Exact Mass
235.94466079
Charge
0
InChI
InChI=1S/C5H5IN2O/c1-9-5-2-4(6)7-3-8-5/h2-3H,1H3
InChIKey
QDBUDQCGLQIPKI-UHFFFAOYSA-N
Canonic Smiles
COc1cc(I)ncn1
Isomeric Smiles
n1c(cc(nc1)OC)I
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4480491
LogD (pH = 7.4)
1.4480537
Log P
1.4480538
Molar Refractivity
42.5696
Polarizability
16.533133
Polar Surface Area
35.01
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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