Molecule

ID:62339

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂N₄
Molecular Mass
282.38338
Exact Mass
282.18444672
Charge
0
InChI
InChI=1S/C17H22N4/c1-12-4-3-5-17(20-12)21-15-10-13(2)19-16(11-15)14-6-8-18-9-7-14/h3-5,10-11,14,18H,6-9H2,1-2H3,(H,19,20,21)
InChIKey
KPDSMPPNQLFVDE-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(cc(n1)C1CCNCC1)Nc1cccc(n1)C
Isomeric Smiles
n1c(cc(Nc2nc(ccc2)C)cc1C)C1CCNCC1
Calculated Properties
JChem
Acid pKa
16.490576
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.9127529
LogD (pH = 7.4)
-0.53387314
Log P
2.0699728
Molar Refractivity
84.75
Polarizability
32.72851
Polar Surface Area
49.84
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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