Molecule

ID:51162

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈ClN₃O₂
Molecular Mass
237.64242
Exact Mass
237.03050419
Charge
0
InChI
InChI=1S/C10H8ClN3O2/c11-6-8-12-9(10(15)16)13-14(8)7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)
InChIKey
UYDVSJICHNMPSU-UHFFFAOYSA-N
Canonic Smiles
ClCc1nc(nn1c1ccccc1)C(=O)O
Isomeric Smiles
c1(nn(c(n1)CCl)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.7581196
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.30501834
LogD (pH = 7.4)
-1.1735846
Log P
2.380404
Molar Refractivity
59.7048
Polarizability
22.59015
Polar Surface Area
68.01
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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