Molecule
ID:121217
General Information
Molecular Formula
C₁₃H₁₈Cl₂N₂O
Molecular Mass
289.20082
Exact Mass
288.07961857
Charge
0
InChI
InChI=1S/C13H17ClN2O.ClH/c14-11-6-5-10(9-12(11)15)13(17)16-7-3-1-2-4-8-16;/h5-6,9H,1-4,7-8,15H2;1H
InChIKey
JCWMCMZBQGZOBW-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(c(c1)N)Cl)N1CCCCCC1.Cl
Isomeric Smiles
C(=O)(N1CCCCCC1)c1cc(c(cc1)Cl)N.Cl
Calculated Properties
JChem
Acid pKa
19.934795
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3411849
LogD (pH = 7.4)
2.3412905
Log P
2.3412917
Molar Refractivity
71.178
Polarizability
26.501461
Polar Surface Area
46.33
Rotatable Bonds
1
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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