Molecule

ID:14612

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂ClNO₃
Molecular Mass
289.71368
Exact Mass
289.05057093
Charge
0
InChI
InChI=1S/C15H12ClNO3/c1-19-14-6-10-9-4-2-3-5-12(9)20-13(10)7-11(14)17-15(18)8-16/h2-7H,8H2,1H3,(H,17,18)
InChIKey
SEBCXKSTMITXLV-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1cc2oc3c(c2cc1OC)cccc3
Isomeric Smiles
c12c(c3c(o1)cccc3)cc(c(c2)NC(=O)CCl)OC
Calculated Properties
JChem
Acid pKa
11.570962
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7686296
LogD (pH = 7.4)
2.7686021
Log P
2.76863
Molar Refractivity
77.3062
Polarizability
31.431908
Polar Surface Area
51.47
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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