Molecule

ID:81642

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClN₄
Molecular Mass
220.65826
Exact Mass
220.05157399
Charge
0
InChI
InChI=1S/C10H9ClN4/c11-7-3-1-6(2-4-7)8-5-9(12)15-10(13)14-8/h1-5H,(H4,12,13,14,15)
InChIKey
RGQMMCAWKASJGS-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1cc(N)nc(n1)N
Isomeric Smiles
n1c(nc(cc1N)c1ccc(cc1)Cl)N
Calculated Properties
JChem
Acid pKa
16.792732
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.8568677
LogD (pH = 7.4)
2.1293864
Log P
2.3022475
Molar Refractivity
61.9516
Polarizability
23.621553
Polar Surface Area
77.82
Rotatable Bonds
1
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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