Molecule

ID:81371

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClN₄O
Molecular Mass
236.65766
Exact Mass
236.04648861
Charge
0
InChI
InChI=1S/C10H9ClN4O/c1-15-9(11)5-8(14-15)10(16)13-7-3-2-4-12-6-7/h2-6H,1H3,(H,13,16)
InChIKey
QISGLKUVERLCQA-UHFFFAOYSA-N
Canonic Smiles
O=C(c1nn(c(c1)Cl)C)Nc1cccnc1
Isomeric Smiles
n1c(cc(n1C)Cl)C(=O)Nc1cccnc1
Calculated Properties
JChem
Acid pKa
9.851567
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.949733
LogD (pH = 7.4)
0.974884
Log P
0.9802239
Molar Refractivity
72.7719
Polarizability
22.591198
Polar Surface Area
59.81
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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