Molecule

ID:55398

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇ClN₄
Molecular Mass
264.75388
Exact Mass
264.11417424
Charge
0
InChI
InChI=1S/C13H16N4.ClH/c1-2-5-10(6-3-1)12-15-13(17-16-12)11-7-4-8-14-9-11;/h1-3,5-6,11,14H,4,7-9H2,(H,15,16,17);1H
InChIKey
CUZOHNYLBMCODJ-UHFFFAOYSA-N
Canonic Smiles
C1CCC(CN1)c1[nH]nc(n1)c1ccccc1.Cl
Isomeric Smiles
C1CNCC(C1)c1nc(n[nH]1)c1ccccc1.Cl
Calculated Properties
JChem
Acid pKa
11.8492565
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.9336751
LogD (pH = 7.4)
0.1791199
Log P
2.3630812
Molar Refractivity
79.0489
Polarizability
26.46529
Polar Surface Area
53.6
Rotatable Bonds
2
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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