Molecule

ID:19333

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₄
Molecular Mass
197.18794
Exact Mass
197.06880784
Charge
0
InChI
InChI=1S/C9H11NO4/c1-6-4-7(11)5-8(12)10(6)3-2-9(13)14/h4-5,11H,2-3H2,1H3,(H,13,14)
InChIKey
QTULSHJBUBOZOY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1c(C)cc(cc1=O)O
Isomeric Smiles
n1(c(=O)cc(cc1C)O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.2408037
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.5216582
LogD (pH = 7.4)
-3.2553298
Log P
-0.24140684
Molar Refractivity
51.4374
Polarizability
18.540998
Polar Surface Area
77.84
Rotatable Bonds
3
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
No Data Available
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Molecule Details
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References
Bioactivity
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