Molecule

ID:33901

General Information
Structure
Molecular Formula
C₁₃H₁₀ClN₃
Molecular Mass
243.6916
Exact Mass
243.05632502
Charge
0
InChI
InChI=1S/C13H10ClN3/c14-12-6-2-1-4-11(12)9-17-13-10(8-15)5-3-7-16-13/h1-7H,9H2,(H,16,17)
InChIKey
GSKYOEOXVRYLJM-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccnc1NCc1ccccc1Cl
Isomeric Smiles
c1(c(C#N)cccn1)NCc1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
16.986427
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0061405
LogD (pH = 7.4)
3.007407
Log P
3.007423
Molar Refractivity
69.5474
Polarizability
25.70013
Polar Surface Area
48.71
Rotatable Bonds
3
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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