Molecule
ID:34083
General Information
Molecular Formula
C₁₂H₁₅Cl₂N₃O
Molecular Mass
288.173
Exact Mass
287.05921748
Charge
0
InChI
InChI=1S/C12H14ClN3O.ClH/c13-9-1-2-11-10(5-9)8(7-16-11)3-4-15-12(17)6-14;/h1-2,5,7,16H,3-4,6,14H2,(H,15,17);1H
InChIKey
LSRRIIPDVLCNKA-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)NCCc1c[nH]c2c1cc(Cl)cc2.Cl
Isomeric Smiles
[nH]1cc(c2c1ccc(c2)Cl)CCNC(=O)CN.Cl
Calculated Properties
JChem
Acid pKa
14.837463
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
-1.5078472
LogD (pH = 7.4)
0.17531464
Log P
0.9851989
Molar Refractivity
67.9812
Polarizability
27.489855
Polar Surface Area
70.91
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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