Molecule

ID:60748

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₄
Molecular Mass
195.17206
Exact Mass
195.05315777
Charge
0
InChI
InChI=1S/C9H9NO4/c1-4-6(5(2)11)3-7(9(13)14)8(12)10-4/h3H,1-2H3,(H,10,12)(H,13,14)
InChIKey
HOSMSJUGKUGGDS-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cc(C(=O)O)c(=O)[nH]c1C
Isomeric Smiles
c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8624258
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.0710747
LogD (pH = 7.4)
-3.6618536
Log P
-0.4291429
Molar Refractivity
49.489
Polarizability
18.006243
Polar Surface Area
83.47
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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