Molecule

ID:124260

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉Cl₂N₃O
Molecular Mass
292.20476
Exact Mass
291.0905176
Charge
0
InChI
InChI=1S/C12H17N3O.2ClH/c1-2-3-6-15-11-5-4-9(13)7-10(11)14-12(15)8-16;;/h4-5,7,16H,2-3,6,8,13H2,1H3;2*1H
InChIKey
XJMBLNIZSYEWDT-UHFFFAOYSA-N
Canonic Smiles
CCCCn1c(CO)nc2c1ccc(c2)N.Cl.Cl
Isomeric Smiles
n1c(n(c2c1cc(cc2)N)CCCC)CO.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.994836
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6379634
LogD (pH = 7.4)
1.2629509
Log P
1.2839698
Molar Refractivity
64.5821
Polarizability
25.529993
Polar Surface Area
64.07
Rotatable Bonds
4
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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