Molecule
ID:121682
General Information
Molecular Formula
C₁₂H₁₃NO₄
Molecular Mass
235.23592
Exact Mass
235.0844579
Charge
0
InChI
InChI=1S/C12H13NO4/c14-10-9-8(11(15)16)7-3-4-12(9,17-7)5-13(10)6-1-2-6/h3-4,6-9H,1-2,5H2,(H,15,16)/t7-,8?,9?,12-/m1/s1
InChIKey
SLJAGZPZSUTGAR-MADAPMTHSA-N
Canonic Smiles
OC(=O)C1[C@@H]2C=C[C@@]3(C1C(=O)N(C3)C1CC1)O2
Isomeric Smiles
C12C(=O)N(C[C@]31O[C@H](C2C(=O)O)C=C3)C1CC1
Calculated Properties
JChem
Acid pKa
4.0291376
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.8604347
LogD (pH = 7.4)
-3.521026
Log P
-0.37890646
Molar Refractivity
57.1627
Polarizability
22.207504
Polar Surface Area
66.84
Rotatable Bonds
2
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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