Molecule

ID:75254

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₄
Molecular Mass
183.16136
Exact Mass
183.05315777
Charge
0
InChI
InChI=1S/C8H9NO4/c1-9-3-2-5(8(12)13)6(9)4-7(10)11/h2-3H,4H2,1H3,(H,10,11)(H,12,13)
InChIKey
HCEANTQTOYOMSH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1n(C)ccc1C(=O)O
Isomeric Smiles
n1(c(c(C(=O)O)cc1)CC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.3415034
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.7998767
LogD (pH = 7.4)
-5.8519764
Log P
0.49213833
Molar Refractivity
44.1548
Polarizability
16.471092
Polar Surface Area
79.53
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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