Molecule

ID:73236

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀ClN₃O
Molecular Mass
257.7597
Exact Mass
257.12948996
Charge
0
InChI
InChI=1S/C12H19N3O.ClH/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3;/h4-7,9,13-14H,8H2,1-3H3,(H,15,16);1H
InChIKey
DERJYEZSLHIUKF-UHFFFAOYSA-N
Canonic Smiles
CNNCc1ccc(cc1)C(=O)NC(C)C.Cl
Isomeric Smiles
c1(ccc(cc1)CNNC)C(=O)NC(C)C.Cl
Calculated Properties
JChem
LogD (pH = 7.4)
-0.01
LogD (pH = 5.5)
-1.69
Log P
0.99
Rotatable Bonds
5
H Donor
3
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
8.36
Polar Surface Area
53.16
Polarizability
25.79
Molar Refractivity
86.98
LOG S
-2.02
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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