Molecule

ID:114531

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClN₄
Molecular Mass
220.65826
Exact Mass
220.05157399
Charge
0
InChI
InChI=1S/C10H9ClN4/c11-9-4-5-10(15-14-9)13-7-8-3-1-2-6-12-8/h1-6H,7H2,(H,13,15)
InChIKey
XNRLHNFMMGHBAM-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nn1)NCc1ccccn1
Isomeric Smiles
n1nc(Cl)ccc1NCc1ncccc1
Calculated Properties
JChem
Acid pKa
16.31987
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2525345
LogD (pH = 7.4)
1.2554957
Log P
1.2555336
Molar Refractivity
62.0713
Polarizability
22.171482
Polar Surface Area
50.7
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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