Molecule

ID:14564

General Information
Structure
Molecular Formula
C₁₃H₁₀ClN₃
Molecular Mass
243.6916
Exact Mass
243.05632502
Charge
0
InChI
InChI=1S/C13H10ClN3/c14-10-6-5-8(15)7-9(10)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2,(H,16,17)
InChIKey
BGPSLCKBFGPVES-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)c1nc2c([nH]1)cccc2)Cl
Isomeric Smiles
c1(c2c(ccc(c2)N)Cl)[nH]c2c(n1)cccc2
Calculated Properties
JChem
Acid pKa
11.214397
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.9619198
LogD (pH = 7.4)
3.057953
Log P
3.059393
Molar Refractivity
79.5753
Polarizability
27.946037
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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