Molecule

ID:10737

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₅
Molecular Mass
197.14488
Exact Mass
197.03242233
Charge
0
InChI
InChI=1S/C8H7NO5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)
InChIKey
ANXBDAFDZSXOPQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1[N+](=O)[O-])C(=O)O
Isomeric Smiles
c1c(c(cc(c1)C(=O)O)[N+](=O)[O-])OC
Calculated Properties
JChem
Acid pKa
3.812603
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.27688238
LogD (pH = 7.4)
-1.8434078
Log P
1.4131416
Molar Refractivity
46.0979
Polarizability
17.219095
Polar Surface Area
89.67
Rotatable Bonds
3
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
No Data Available
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Molecule Details
References
Bioactivity
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