Molecule

ID:62802

General Information
Structure
Molecular Formula
C₁₆H₂₂ClN₅
Molecular Mass
319.83238
Exact Mass
319.15637341
Charge
0
InChI
InChI=1S/C16H21N5.ClH/c1-11-5-3-8-18-15(11)20-14-9-12(2)19-16(21-14)13-6-4-7-17-10-13;/h3,5,8-9,13,17H,4,6-7,10H2,1-2H3,(H,18,19,20,21);1H
InChIKey
BMCQDKMDCUYSAY-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(nc(n1)C1CCCNC1)Nc1ncccc1C.Cl
Isomeric Smiles
c1(nc(Nc2ncccc2C)cc(n1)C)C1CNCCC1.Cl
Calculated Properties
JChem
Acid pKa
13.413461
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.868107
LogD (pH = 7.4)
0.64771336
Log P
2.7358344
Molar Refractivity
84.2133
Polarizability
31.824389
Polar Surface Area
62.73
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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