Molecule

ID:40624

General Information
Structure
MolImage
Molecular Formula
C₇H₉ClIN₃O₂
Molecular Mass
329.52273
Exact Mass
328.94280222
Charge
0
InChI
InChI=1S/C7H8IN3O2.ClH/c8-5-1-2-6(10-3-5)11-7(12)4-13-9;/h1-3H,4,9H2,(H,10,11,12);1H
InChIKey
DXZDFUMXZPXWBP-UHFFFAOYSA-N
Canonic Smiles
NOCC(=O)Nc1ccc(cn1)I.Cl
Isomeric Smiles
N(C(=O)CON)c1ncc(I)cc1.Cl
Calculated Properties
JChem
Acid pKa
11.585775
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.85118693
LogD (pH = 7.4)
0.85539794
Log P
0.8554791
Molar Refractivity
58.212
Polarizability
21.914156
Polar Surface Area
77.24
Rotatable Bonds
3
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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