Molecule

ID:71127

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃ClN₂O₃
Molecular Mass
328.74972
Exact Mass
328.06146997
Charge
0
InChI
InChI=1S/C17H13ClN2O3/c1-23-12-5-2-10(3-6-12)16(21)9-15-17(22)20-14-8-11(18)4-7-13(14)19-15/h2-9,19H,1H3,(H,20,22)/b15-9+
InChIKey
IRMJMNFQLKMQOA-OQLLNIDSSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)/C=c\1/[nH]c2ccc(cc2[nH]c1=O)Cl
Isomeric Smiles
[nH]1c(=O)/c(=C\C(=O)c2ccc(cc2)OC)/[nH]c2ccc(cc12)Cl
Calculated Properties
JChem
Acid pKa
10.731366
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.536396
LogD (pH = 7.4)
2.536206
Log P
2.5363984
Molar Refractivity
91.8693
Polarizability
33.101818
Polar Surface Area
67.43
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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