Molecule

ID:30804

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀ClN₃
Molecular Mass
207.6595
Exact Mass
207.05632502
Charge
0
InChI
InChI=1S/C10H10ClN3/c1-6-9(13-14-10(6)12)7-2-4-8(11)5-3-7/h2-5H,1H3,(H3,12,13,14)
InChIKey
CFRKMAJPPYXCPT-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1n[nH]c(c1C)N
Isomeric Smiles
c1(c(n[nH]c1N)c1ccc(cc1)Cl)C
Calculated Properties
JChem
Acid pKa
15.541175
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.6815217
LogD (pH = 7.4)
2.68825
Log P
2.6883366
Molar Refractivity
58.3093
Polarizability
22.844606
Polar Surface Area
54.7
Rotatable Bonds
1
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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