Molecule

ID:110401

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClN₂O
Molecular Mass
208.64426
Exact Mass
208.0403406
Charge
0
InChI
InChI=1S/C10H9ClN2O/c1-7-5-10(14)13(12-7)9-4-2-3-8(11)6-9/h2-6,12H,1H3
InChIKey
HRBCDVLFVGOSIC-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)n1[nH]c(cc1=O)C
Isomeric Smiles
Cc1cc(=O)n([nH]1)c1cc(Cl)ccc1
Calculated Properties
JChem
Acid pKa
8.258508
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.880211
LogD (pH = 7.4)
1.8281566
Log P
1.8809224
Molar Refractivity
66.9398
Polarizability
20.936241
Polar Surface Area
32.34
Rotatable Bonds
1
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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