Molecule

ID:78404

General Information
Structure
MolImage
Molecular Formula
C₉H₉IN₂
Molecular Mass
272.08563
Exact Mass
271.9810463
Charge
0
InChI
InChI=1S/C9H9IN2/c1-6-4-3-5-7-8(6)9(10)11-12(7)2/h3-5H,1-2H3
InChIKey
MKEPETVCLUSGRK-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc2c1c(I)nn2C
Isomeric Smiles
n1(nc(c2c(cccc12)C)I)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.8949363
LogD (pH = 7.4)
2.8949373
Log P
2.8949373
Molar Refractivity
69.4009
Polarizability
23.284319
Polar Surface Area
17.82
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
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References
Bioactivity
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