Molecule

ID:62803

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉ClN₆
Molecular Mass
306.79386
Exact Mass
306.13597232
Charge
0
InChI
InChI=1S/C14H18N6.ClH/c1-10-7-12(19-13-9-16-5-6-17-13)20-14(18-10)11-3-2-4-15-8-11;/h5-7,9,11,15H,2-4,8H2,1H3,(H,17,18,19,20);1H
InChIKey
BTSBWQQAUNLQQZ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(nc(n1)C1CCCNC1)Nc1cnccn1.Cl
Isomeric Smiles
c1(nc(Nc2nccnc2)cc(n1)C)C1CNCCC1.Cl
Calculated Properties
JChem
Acid pKa
11.381881
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.2873511
LogD (pH = 7.4)
-1.0797211
Log P
0.8653886
Molar Refractivity
77.0152
Polarizability
29.166882
Polar Surface Area
75.62
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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