Molecule

ID:40327

General Information
Structure
Molecular Formula
C₁₂H₁₃NO₄
Molecular Mass
235.23592
Exact Mass
235.0844579
Charge
0
InChI
InChI=1S/C12H13NO4/c1-3-16-11(15)12(2)10(14)13-8-6-4-5-7-9(8)17-12/h4-7H,3H2,1-2H3,(H,13,14)
InChIKey
KBOOAIFNPGEURG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1(C)Oc2ccccc2NC1=O
Isomeric Smiles
C1(C(=O)Nc2c(O1)cccc2)(C(=O)OCC)C
Calculated Properties
JChem
Acid pKa
11.194659
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.684399
LogD (pH = 7.4)
1.6843337
Log P
1.6843998
Molar Refractivity
61.0362
Polarizability
23.337112
Polar Surface Area
64.63
Rotatable Bonds
3
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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