Molecule

ID:124316

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈ClN₃O₂
Molecular Mass
237.64242
Exact Mass
237.03050419
Charge
0
InChI
InChI=1S/C10H8ClN3O2/c11-7-3-1-6(2-4-7)10-12-8(13-14-10)5-9(15)16/h1-4H,5H2,(H,15,16)(H,12,13,14)
InChIKey
BEGCNOZUQFIXOD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1[nH]nc(n1)c1ccc(cc1)Cl
Isomeric Smiles
n1c(n[nH]c1CC(=O)O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.7045422
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.8033486
LogD (pH = 7.4)
-0.7396504
Log P
2.6000762
Molar Refractivity
69.9202
Polarizability
22.651525
Polar Surface Area
78.87
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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