Molecule

ID:30056

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₄
Molecular Mass
183.16136
Exact Mass
183.05315777
Charge
0
InChI
InChI=1S/C8H9NO4/c1-4-2-5(3-10)6(8(12)13)7(11)9-4/h2,10H,3H2,1H3,(H,9,11)(H,12,13)
InChIKey
GULJVXYSRVVACP-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(CO)c(c(=O)[nH]1)C(=O)O
Isomeric Smiles
c1(c(=O)[nH]c(cc1CO)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8839889
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.8523643
LogD (pH = 7.4)
-4.453088
Log P
-1.2312322
Molar Refractivity
45.9954
Polarizability
16.723381
Polar Surface Area
86.63
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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