Molecule

ID:75565

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂Cl₃N₃
Molecular Mass
304.60278
Exact Mass
303.00968044
Charge
0
InChI
InChI=1S/C12H12Cl3N3/c1-12(2,3)18-11-10(15)16-8-4-6(13)7(14)5-9(8)17-11/h4-5H,1-3H3,(H,17,18)
InChIKey
VYVZWMSFMRFPIF-UHFFFAOYSA-N
Canonic Smiles
Clc1nc2cc(Cl)c(cc2nc1NC(C)(C)C)Cl
Isomeric Smiles
n1c(c(nc2cc(c(cc12)Cl)Cl)Cl)NC(C)(C)C
Calculated Properties
JChem
Acid pKa
16.462141
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.452581
LogD (pH = 7.4)
4.4525847
Log P
4.4525847
Molar Refractivity
77.239
Polarizability
30.291906
Polar Surface Area
37.81
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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