Molecule
ID:119788
General Information
Molecular Formula
C₁₂H₁₂N₂O₄
Molecular Mass
248.23468
Exact Mass
248.07970687
Charge
0
InChI
InChI=1S/C12H12N2O4/c1-7(11(16)18-2)14-10(15)8-5-3-4-6-9(8)13-12(14)17/h3-7H,1-2H3,(H,13,17)/t7-/m0/s1
InChIKey
ZJWAWEVTTODGEX-ZETCQYMHSA-N
Canonic Smiles
COC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)C
Isomeric Smiles
n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)OC)C
Calculated Properties
JChem
Acid pKa
11.369784
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8132647
LogD (pH = 7.4)
1.813221
Log P
1.8132652
Molar Refractivity
64.0204
Polarizability
23.695988
Polar Surface Area
75.71
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
No Data Available
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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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