Molecule
ID:120271
General Information
Molecular Formula
C₁₂H₁₂N₂O₄
Molecular Mass
248.23468
Exact Mass
248.07970687
Charge
0
InChI
InChI=1S/C12H12N2O4/c1-6(2)9(12(17)18)14-10(15)7-4-3-5-13-8(7)11(14)16/h3-6,9H,1-2H3,(H,17,18)/t9-/m0/s1
InChIKey
IBGLKCGODHFKFR-VIFPVBQESA-N
Canonic Smiles
CC([C@H](N1C(=O)c2c(C1=O)nccc2)C(=O)O)C
Isomeric Smiles
N1(C(=O)c2c(C1=O)nccc2)[C@H](C(=O)O)C(C)C
Calculated Properties
JChem
Acid pKa
2.9949155
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.4481239
LogD (pH = 7.4)
-2.4557285
Log P
1.0195198
Molar Refractivity
61.2567
Polarizability
23.095251
Polar Surface Area
87.57
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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