Molecule

ID:125024

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅Cl₂N₃O
Molecular Mass
288.173
Exact Mass
287.05921748
Charge
0
InChI
InChI=1S/C12H13N3O.2ClH/c1-13-8-12(16)15-11-6-2-5-10-9(11)4-3-7-14-10;;/h2-7,13H,8H2,1H3,(H,15,16);2*1H
InChIKey
RXCGHINCTUJWNI-UHFFFAOYSA-N
Canonic Smiles
CNCC(=O)Nc1cccc2c1cccn2.Cl.Cl
Isomeric Smiles
c1(NC(=O)CNC)c2c(nccc2)ccc1.Cl.Cl
Calculated Properties
JChem
Acid pKa
12.805229
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.9172248
LogD (pH = 7.4)
-0.20988159
Log P
0.87706137
Molar Refractivity
62.9766
Polarizability
25.215303
Polar Surface Area
54.02
Rotatable Bonds
3
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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