Molecule

ID:33528

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀ClN₃O₂
Molecular Mass
251.669
Exact Mass
251.04615426
Charge
0
InChI
InChI=1S/C11H10ClN3O2/c1-13-11(16)8-4-2-7(3-5-8)10-14-9(6-12)17-15-10/h2-5H,6H2,1H3,(H,13,16)
InChIKey
UHYKXGIATBITKD-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)c1ccc(cc1)c1noc(n1)CCl
Isomeric Smiles
n1c(noc1CCl)c1ccc(C(=O)NC)cc1
Calculated Properties
JChem
Acid pKa
14.201637
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9474192
LogD (pH = 7.4)
1.9474193
Log P
1.9474193
Molar Refractivity
75.2542
Polarizability
24.117504
Polar Surface Area
68.02
Rotatable Bonds
3
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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