Molecule

ID:45533

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClN₂O₂
Molecular Mass
240.68612
Exact Mass
240.06655535
Charge
0
InChI
InChI=1S/C11H13ClN2O2/c12-8-4-3-7(6-9(8)13)14-11(15)10-2-1-5-16-10/h3-4,6,10H,1-2,5,13H2,(H,14,15)
InChIKey
JQKCJILTKBDZSH-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCCO1)Nc1ccc(c(c1)N)Cl
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)Cl)N)C1OCCC1
Calculated Properties
JChem
Acid pKa
12.792031
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.429348
LogD (pH = 7.4)
1.429701
Log P
1.4297072
Molar Refractivity
64.1659
Polarizability
23.749706
Polar Surface Area
64.35
Rotatable Bonds
2
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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