Molecule

ID:79137

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅ClN₂O₄
Molecular Mass
346.765
Exact Mass
346.07203465
Charge
0
InChI
InChI=1S/C17H15ClN2O4/c1-23-13-7-9-14(10-8-13)24-16(17(21)22)15(18)11-19-20-12-5-3-2-4-6-12/h2-11,20H,1H3,(H,21,22)
InChIKey
LZGVPAVMOKPTQY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)O/C(=C(/C=N/Nc1ccccc1)\Cl)/C(=O)O
Isomeric Smiles
O(c1ccc(cc1)OC)/C(=C(/C=N/Nc1ccccc1)\Cl)/C(=O)O
Calculated Properties
JChem
Acid pKa
3.4727292
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.350965
LogD (pH = 7.4)
0.030801043
Log P
3.1384015
Molar Refractivity
92.9011
Polarizability
34.49276
Polar Surface Area
80.15
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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