Molecule

ID:45439

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃ClN₂O₂
Molecular Mass
276.71822
Exact Mass
276.06655535
Charge
0
InChI
InChI=1S/C14H13ClN2O2/c1-19-11-4-2-3-9(7-11)14(18)17-10-5-6-12(15)13(16)8-10/h2-8H,16H2,1H3,(H,17,18)
InChIKey
JILFXNKUNILUKF-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)C(=O)Nc1ccc(c(c1)N)Cl
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)Cl)N)c1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
12.387257
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.6823082
LogD (pH = 7.4)
2.6825705
Log P
2.682578
Molar Refractivity
77.5599
Polarizability
28.46903
Polar Surface Area
64.35
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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