Molecule

ID:16771

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClN₃
Molecular Mass
235.71266
Exact Mass
235.08762514
Charge
0
InChI
InChI=1S/C12H14ClN3/c1-8-7-12(14)16(15-8)9(2)10-5-3-4-6-11(10)13/h3-7,9H,14H2,1-2H3
InChIKey
LFNXMAPWHMZXQK-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1)N)C(c1ccccc1Cl)C
Isomeric Smiles
n1(C(c2c(cccc2)Cl)C)nc(cc1N)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5144281
LogD (pH = 7.4)
2.5376298
Log P
2.5379338
Molar Refractivity
77.3428
Polarizability
25.093063
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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