Molecule

ID:62467

General Information
Structure
Molecular Formula
C₁₈H₁₈ClN₃
Molecular Mass
311.80862
Exact Mass
311.11892527
Charge
0
InChI
InChI=1S/C18H18ClN3/c1-12-6-13(2)16-8-15(18(19)22-17(16)7-12)11-21-10-14-4-3-5-20-9-14/h3-9,21H,10-11H2,1-2H3
InChIKey
JWPPQNXEZABRPH-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c2c(c1)nc(c(c2)CNCc1cccnc1)Cl
Isomeric Smiles
n1c2c(cc(c1Cl)CNCc1cnccc1)c(cc(c2)C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7877156
LogD (pH = 7.4)
3.5001285
Log P
4.047115
Molar Refractivity
91.6315
Polarizability
36.335114
Polar Surface Area
37.81
Rotatable Bonds
4
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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