Molecule

ID:17047

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₄
Molecular Mass
183.16136
Exact Mass
183.05315777
Charge
0
InChI
InChI=1S/C8H9NO4/c1-4-3-5(10)9(2)7(11)6(4)8(12)13/h3,10H,1-2H3,(H,12,13)
InChIKey
KHDHZSMTYNPGPP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(C)cc(n(c1=O)C)O
Isomeric Smiles
c1(c(=O)n(c(cc1C)O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8925056
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4059311
LogD (pH = 7.4)
-3.0211968
Log P
0.20712389
Molar Refractivity
54.5768
Polarizability
16.723381
Polar Surface Area
77.84
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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