Molecule

ID:4982

General Information
Structure
Molecular Formula
C₈H₇NO₄
Molecular Mass
181.14548
Exact Mass
181.03750771
Charge
0
InChI
InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)
InChIKey
YBADLXQNJCMBKR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
C(=O)(Cc1ccc([N+](=O)[O-])cc1)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.59
LogD (pH = 5.5)
0.06
Log P
1.55
Rotatable Bonds
3
H Donor
1
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
4.02
Polar Surface Area
80.44
Polarizability
16.30
Molar Refractivity
43.69
LOG S
-1.80
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation