Molecule
ID:121210
General Information
Molecular Formula
C₁₂H₉NO₄
Molecular Mass
231.20416
Exact Mass
231.05315777
Charge
0
InChI
InChI=1S/C12H9NO4/c1-17-12(16)8-4-2-3-5-9(8)13-10(14)6-7-11(13)15/h2-7H,1H3
InChIKey
LCWKOBRYDWGUOQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccccc1N1C(=O)C=CC1=O
Isomeric Smiles
N1(c2c(C(=O)OC)cccc2)C(=O)C=CC1=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.249208
LogD (pH = 7.4)
1.2492086
Log P
1.2492086
Molar Refractivity
60.051
Polarizability
22.463459
Polar Surface Area
63.68
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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