Molecule

ID:26812

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClN₃
Molecular Mass
235.71266
Exact Mass
235.08762514
Charge
0
InChI
InChI=1S/C12H14ClN3/c1-8-12(14)9(2)16(15-8)7-10-3-5-11(13)6-4-10/h3-6H,7,14H2,1-2H3
InChIKey
UIVQOUVTCNRONU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)Cn1nc(c(c1C)N)C
Isomeric Smiles
n1(nc(c(c1C)N)C)Cc1ccc(Cl)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2307127
LogD (pH = 7.4)
2.2316177
Log P
2.2316291
Molar Refractivity
78.8204
Polarizability
25.011938
Polar Surface Area
43.84
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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