Molecule

ID:82968

General Information
Structure
MolImage
Molecular Formula
C₉H₅NO₄
Molecular Mass
191.1403
Exact Mass
191.02185765
Charge
0
InChI
InChI=1S/C9H5NO4/c11-7-4-2-1-3-5(9(13)14)6(4)10-8(7)12/h1-3H,(H,13,14)(H,10,11,12)
InChIKey
ROODQCZSWXEDJL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc2c1NC(=O)C2=O
Isomeric Smiles
N1c2c(cccc2C(=O)C1=O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3654985
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.21154869
LogD (pH = 7.4)
-1.5154843
Log P
1.9091265
Molar Refractivity
47.7312
Polarizability
16.99016
Polar Surface Area
83.47
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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