Molecule

ID:101690

General Information
Structure
MolImage
Molecular Formula
C₉H₇IN₂O
Molecular Mass
286.06915
Exact Mass
285.96031085
Charge
0
InChI
InChI=1S/C9H7IN2O/c1-6(13)12-5-7-4-8(10)2-3-9(7)11-12/h2-5H,1H3
InChIKey
JXZRYFOLDPVLCP-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc2c(c1)cn(n2)C(=O)C
Isomeric Smiles
n1(nc2c(c1)cc(cc2)I)C(=O)C
Calculated Properties
JChem
Acid pKa
19.059492
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9015105
LogD (pH = 7.4)
1.9015105
Log P
1.9015105
Molar Refractivity
58.4564
Polarizability
23.486023
Polar Surface Area
34.89
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
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Molecule Details
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References
Bioactivity
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