Molecule

ID:42886

General Information
Structure
Molecular Formula
C₁₅H₁₆ClN₃
Molecular Mass
273.76064
Exact Mass
273.10327521
Charge
0
InChI
InChI=1S/C15H16ClN3/c16-13-11-14(19-9-5-2-6-10-19)18-15(17-13)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2
InChIKey
DCEZBJWEWQNVGS-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(nc(n1)c1ccccc1)N1CCCCC1
Isomeric Smiles
n1c(cc(nc1c1ccccc1)Cl)N1CCCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.877852
LogD (pH = 7.4)
4.8797183
Log P
4.879742
Molar Refractivity
90.8836
Polarizability
30.362385
Polar Surface Area
29.02
Rotatable Bonds
2
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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