Molecule

ID:60740

General Information
Structure
Molecular Formula
C₈H₉NO₄
Molecular Mass
183.16136
Exact Mass
183.05315777
Charge
0
InChI
InChI=1S/C8H9NO4/c1-3-5(7(10)11)4(2)9-6(3)8(12)13/h9H,1-2H3,(H,10,11)(H,12,13)
InChIKey
LGAFIBCWNKPENX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1[nH]c(c(c1C)C(=O)O)C
Isomeric Smiles
c1(c(c([nH]c1C)C(=O)O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9812226
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.3219323
LogD (pH = 7.4)
-5.828235
Log P
1.0012796
Molar Refractivity
45.3976
Polarizability
16.387594
Polar Surface Area
90.39
Rotatable Bonds
2
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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