Molecule

ID:128834

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₄
Molecular Mass
235.23592
Exact Mass
235.0844579
Charge
0
InChI
InChI=1S/C12H13NO4/c13-10(12(16)17)8-7(9(8)11(14)15)6-4-2-1-3-5-6/h1-5,7-10H,13H2,(H,14,15)(H,16,17)/t7-,8+,9+,10+/m1/s1
InChIKey
IFLWVSHRWAIVQF-KATARQTJSA-N
Canonic Smiles
OC(=O)[C@H]([C@H]1[C@H]([C@@H]1C(=O)O)c1ccccc1)N
Isomeric Smiles
c1ccc(cc1)[C@@H]1[C@@H]([C@H]1C(=O)O)[C@@H](C(=O)O)N
Calculated Properties
JChem
Acid pKa
2.034805
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.0043783
LogD (pH = 7.4)
-4.7442203
Log P
-1.8299856
Molar Refractivity
58.5742
Polarizability
23.250599
Polar Surface Area
100.62
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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