Molecule

ID:55000

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClN₃O
Molecular Mass
253.72794
Exact Mass
253.09818983
Charge
0
InChI
InChI=1S/C12H15N3O.ClH/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10;/h4-8,13H,1-3H3;1H
InChIKey
NNONRTWOIVTAHL-UHFFFAOYSA-N
Canonic Smiles
CNc1c(C)n(n(c1=O)c1ccccc1)C.Cl
Isomeric Smiles
c1(=O)c(c(n(n1c1ccccc1)C)C)NC.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.76752204
LogD (pH = 7.4)
0.76754665
Log P
0.76754695
Molar Refractivity
64.8163
Polarizability
23.869734
Polar Surface Area
35.58
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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