Molecule

ID:30420

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈ClN₃
Molecular Mass
287.78722
Exact Mass
287.11892527
Charge
0
InChI
InChI=1S/C16H18ClN3/c1-12-18-15(17)14(11-13-7-3-2-4-8-13)16(19-12)20-9-5-6-10-20/h2-4,7-8H,5-6,9-11H2,1H3
InChIKey
JKZUNGGSKUFOKH-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(Cl)c(c(n1)N1CCCC1)Cc1ccccc1
Isomeric Smiles
c1(c(c(nc(n1)C)Cl)Cc1ccccc1)N1CCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.687762
LogD (pH = 7.4)
4.693286
Log P
4.693357
Molar Refractivity
85.2331
Polarizability
31.365942
Polar Surface Area
29.02
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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