Molecule

ID:13681

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₄
Molecular Mass
195.17206
Exact Mass
195.05315777
Charge
0
InChI
InChI=1S/C9H9NO4/c1-2-5-3-6(8(11)12)7(9(13)14)10-4-5/h3-4H,2H2,1H3,(H,11,12)(H,13,14)
InChIKey
MTAVBTGOXNGCJR-UHFFFAOYSA-N
Canonic Smiles
CCc1cnc(c(c1)C(=O)O)C(=O)O
Isomeric Smiles
c1c(cc(c(n1)C(=O)O)C(=O)O)CC
Calculated Properties
JChem
Acid pKa
0.45386428
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.549161
LogD (pH = 7.4)
-4.390191
Log P
0.24291967
Molar Refractivity
47.6837
Polarizability
17.829063
Polar Surface Area
87.49
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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