Molecule

ID:112982

General Information
Structure
MolImage
Molecular Formula
C₉H₇IN₂O
Molecular Mass
286.06915
Exact Mass
285.96031085
Charge
0
InChI
InChI=1S/C9H7IN2O/c1-6(13)12-5-3-7-8(10)2-4-11-9(7)12/h2-5H,1H3
InChIKey
SDDUGTXURCFAKQ-UHFFFAOYSA-N
Canonic Smiles
Ic1ccnc2c1ccn2C(=O)C
Isomeric Smiles
n1(c2c(cc1)c(ccn2)I)C(=O)C
Calculated Properties
JChem
Acid pKa
19.824915
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.4705496
LogD (pH = 7.4)
1.470551
Log P
1.470551
Molar Refractivity
57.573
Polarizability
22.87583
Polar Surface Area
34.89
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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