Molecule

ID:62986

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₃ClN₄
Molecular Mass
318.84432
Exact Mass
318.16112444
Charge
0
InChI
InChI=1S/C17H22N4.ClH/c1-2-10-19-16(5-1)21-17-12-14(8-11-20-17)6-7-15-4-3-9-18-13-15;/h1-2,5,8,10-12,15,18H,3-4,6-7,9,13H2,(H,19,20,21);1H
InChIKey
MGQKGVUXBQJNSP-UHFFFAOYSA-N
Canonic Smiles
C1CCC(CN1)CCc1ccnc(c1)Nc1ccccn1.Cl
Isomeric Smiles
N(c1nccc(c1)CCC1CNCCC1)c1ncccc1.Cl
Calculated Properties
JChem
Acid pKa
13.686408
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.48489738
LogD (pH = 7.4)
0.3680723
Log P
3.2388978
Molar Refractivity
85.4034
Polarizability
32.887577
Polar Surface Area
49.84
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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