Molecule

ID:48421

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂ClN₃
Molecular Mass
245.70748
Exact Mass
245.07197508
Charge
0
InChI
InChI=1S/C13H12ClN3/c14-12-7-15-8-13(16-12)17-6-5-10-3-1-2-4-11(10)9-17/h1-4,7-8H,5-6,9H2
InChIKey
PBCVOCWGHNZTFT-UHFFFAOYSA-N
Canonic Smiles
Clc1cncc(n1)N1CCc2c(C1)cccc2
Isomeric Smiles
N1(c2nc(Cl)cnc2)Cc2c(CC1)cccc2
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.8289835
LogD (pH = 7.4)
2.8289857
Log P
2.828986
Molar Refractivity
70.2746
Polarizability
25.929735
Polar Surface Area
29.02
Rotatable Bonds
1
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
No Data Available
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Molecule Details
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References
Bioactivity
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