Molecule
ID:121715
General Information
Molecular Formula
C₁₁H₁₀ClN₃O₂
Molecular Mass
251.669
Exact Mass
251.04615426
Charge
0
InChI
InChI=1S/C11H10ClN3O2/c12-8-4-2-1-3-7(8)6-15-9(13)5-10(16)14-11(15)17/h1-5H,6,13H2,(H,14,16,17)
InChIKey
MQOJPYCQCAMMKF-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1Cn1c(N)cc(=O)[nH]c1=O
Isomeric Smiles
n1(c(=O)[nH]c(=O)cc1N)Cc1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
9.409903
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1940361
LogD (pH = 7.4)
1.191507
Log P
1.1957035
Molar Refractivity
73.2194
Polarizability
24.056519
Polar Surface Area
75.43
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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