Molecule

ID:62049

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClN₃O₂
Molecular Mass
283.75392
Exact Mass
283.10875451
Charge
0
InChI
InChI=1S/C13H18ClN3O2/c1-9-15-11(7-12(14)16-9)10-3-5-17(6-4-10)13(18)8-19-2/h7,10H,3-6,8H2,1-2H3
InChIKey
MMGCWVUDXIHONP-UHFFFAOYSA-N
Canonic Smiles
COCC(=O)N1CCC(CC1)c1cc(Cl)nc(n1)C
Isomeric Smiles
n1c(cc(nc1C)C1CCN(C(=O)COC)CC1)Cl
Calculated Properties
JChem
Acid pKa
19.83681
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.1206301
LogD (pH = 7.4)
1.1207297
Log P
1.1207309
Molar Refractivity
74.2552
Polarizability
28.203152
Polar Surface Area
55.32
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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