Molecule

ID:62979

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂ClN₅
Molecular Mass
319.83238
Exact Mass
319.15637341
Charge
0
InChI
InChI=1S/C16H21N5.ClH/c1-2-14(11-17-6-1)4-3-13-5-7-19-15(10-13)21-16-12-18-8-9-20-16;/h5,7-10,12,14,17H,1-4,6,11H2,(H,19,20,21);1H
InChIKey
HKCJUKUCPHSPTK-UHFFFAOYSA-N
Canonic Smiles
C1CCC(CN1)CCc1ccnc(c1)Nc1cnccn1.Cl
Isomeric Smiles
N(c1nccc(c1)CCC1CNCCC1)c1nccnc1.Cl
Calculated Properties
JChem
Acid pKa
12.022619
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.587558
LogD (pH = 7.4)
-0.8464604
Log P
1.864555
Molar Refractivity
83.2465
Polarizability
31.97904
Polar Surface Area
62.73
Rotatable Bonds
5
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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