Molecule

ID:20068

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃ClN₂O₂
Molecular Mass
276.71822
Exact Mass
276.06655535
Charge
0
InChI
InChI=1S/C14H13ClN2O2/c1-9(18)17-11-3-2-4-12(8-11)19-14-6-5-10(16)7-13(14)15/h2-8H,16H2,1H3,(H,17,18)
InChIKey
KPYUQZRQIWYDIK-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cccc(c1)Oc1ccc(cc1Cl)N
Isomeric Smiles
c1(c(cc(N)cc1)Cl)Oc1cc(NC(=O)C)ccc1
Calculated Properties
JChem
Acid pKa
13.914522
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.480732
LogD (pH = 7.4)
2.4862907
Log P
2.486362
Molar Refractivity
76.667
Polarizability
28.569458
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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