Molecule

ID:69485

General Information
Structure
MolImage
Molecular Formula
C₆H₅NO₄
Molecular Mass
155.1082
Exact Mass
155.02185765
Charge
0
InChI
InChI=1S/C6H5NO4/c8-4-1-3(6(10)11)2-5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)
InChIKey
CSGQJHQYWJLPKY-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(O)cc(c1)C(=O)O
Isomeric Smiles
C(=O)(c1cc(O)nc(O)c1)O
Calculated Properties
JChem
Acid pKa
3.5422451
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.95608693
LogD (pH = 7.4)
-2.367475
Log P
0.9949407
Molar Refractivity
35.7461
Polarizability
13.1614685
Polar Surface Area
90.65
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation