Molecule

ID:62318

General Information
Structure
Molecular Formula
C₁₃H₂₃ClN₄O
Molecular Mass
286.80092
Exact Mass
286.15603906
Charge
0
InChI
InChI=1S/C13H22N4O.ClH/c1-3-17-9-12(10(2)16-17)15-13(18)8-11-4-6-14-7-5-11;/h9,11,14H,3-8H2,1-2H3,(H,15,18);1H
InChIKey
DYKITTQFUOOAQT-UHFFFAOYSA-N
Canonic Smiles
CCn1cc(c(n1)C)NC(=O)CC1CCNCC1.Cl
Isomeric Smiles
c1(c(nn(c1)CC)C)NC(=O)CC1CCNCC1.Cl
Calculated Properties
JChem
Acid pKa
11.721017
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.8024359
LogD (pH = 7.4)
-2.1363902
Log P
0.29994598
Molar Refractivity
84.1712
Polarizability
27.389803
Polar Surface Area
58.95
Rotatable Bonds
4
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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