Molecule

ID:40233

General Information
Structure
Molecular Formula
C₁₀H₈ClN₃O₂
Molecular Mass
237.64242
Exact Mass
237.03050419
Charge
0
InChI
InChI=1S/C10H8ClN3O2/c1-6-12-9(10(15)16)13-14(6)8-4-2-7(11)3-5-8/h2-5H,1H3,(H,15,16)
InChIKey
BVBOJSLEUHHRNY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nc(n(n1)c1ccc(cc1)Cl)C
Isomeric Smiles
c1(nn(c(n1)C)c1ccc(cc1)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
2.7762513
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.30860138
LogD (pH = 7.4)
-1.1856887
Log P
2.3674116
Molar Refractivity
59.7564
Polarizability
22.551416
Polar Surface Area
68.01
Rotatable Bonds
2
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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