Molecule

ID:77563

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClINO₂
Molecular Mass
311.50415
Exact Mass
310.92100415
Charge
0
InChI
InChI=1S/C8H7ClINO2/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3H,11H2,1H3
InChIKey
VTDNWMZYPVQPCN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Cl)cc(c1N)I
Isomeric Smiles
O(C(=O)c1c(c(cc(c1)Cl)I)N)C
Calculated Properties
JChem
Acid pKa
16.70601
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3307817
LogD (pH = 7.4)
3.330786
Log P
3.330786
Molar Refractivity
60.951
Polarizability
23.156462
Polar Surface Area
52.32
Rotatable Bonds
2
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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