Molecule

ID:4722

General Information
Structure
Molecular Formula
C₉H₉NO₄
Molecular Mass
195.17206
Exact Mass
195.05315777
Charge
0
InChI
InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
InChIKey
XDOFWFNMYJRHEW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNC(=O)c1cccc(c1)O
Isomeric Smiles
O=C(O)CNC(=O)c1cccc(O)c1
Calculated Properties
JChem
LogD (pH = 7.4)
-3.23
LogD (pH = 5.5)
-2.01
Log P
0.22
Rotatable Bonds
3
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.25
Polar Surface Area
86.63
Polarizability
18.51
Molar Refractivity
48.10
LOG S
-1.46
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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