Molecule

ID:43989

General Information
Structure
Molecular Formula
C₆H₃IN₂O
Molecular Mass
246.00529
Exact Mass
245.92901073
Charge
0
InChI
InChI=1S/C6H3IN2O/c7-5-1-4(2-8)3-9-6(5)10/h1,3H,(H,9,10)
InChIKey
DULWGPPUDDROTD-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnc(c(c1)I)O
Isomeric Smiles
c1(cnc(c(c1)I)O)C#N
Calculated Properties
JChem
Acid pKa
8.54692
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.831122
LogD (pH = 7.4)
1.8020283
Log P
1.8315063
Molar Refractivity
45.2796
Polarizability
17.26593
Polar Surface Area
56.91
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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