Molecule

ID:48367

General Information
Structure
Molecular Formula
C₁₃H₁₂ClN₃
Molecular Mass
245.70748
Exact Mass
245.07197508
Charge
0
InChI
InChI=1S/C13H12ClN3/c14-12-8-13(16-9-15-12)17-7-3-5-10-4-1-2-6-11(10)17/h1-2,4,6,8-9H,3,5,7H2
InChIKey
VBWONGKZZIQGNJ-UHFFFAOYSA-N
Canonic Smiles
Clc1ncnc(c1)N1CCCc2c1cccc2
Isomeric Smiles
N1(c2cc(ncn2)Cl)c2c(CCC1)cccc2
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.6163967
LogD (pH = 7.4)
3.616473
Log P
3.616474
Molar Refractivity
70.1954
Polarizability
25.917461
Polar Surface Area
29.02
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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