Molecule

ID:60744

General Information
Structure
Molecular Formula
C₁₂H₁₃NO₄
Molecular Mass
235.23592
Exact Mass
235.0844579
Charge
0
InChI
InChI=1S/C12H13NO4/c1-12(2)4-8-6(9(14)5-12)3-7(11(16)17)10(15)13-8/h3H,4-5H2,1-2H3,(H,13,15)(H,16,17)
InChIKey
MQRMDFYECNBBTG-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(C)(C)Cc2c1cc(C(=O)O)c(=O)[nH]2
Isomeric Smiles
c1(c(=O)[nH]c2c(c1)C(=O)CC(C2)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.988368
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0479672
LogD (pH = 7.4)
-2.6931388
Log P
0.47268698
Molar Refractivity
61.2604
Polarizability
22.766205
Polar Surface Area
83.47
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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