Molecule

ID:60193

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₅
Molecular Mass
197.14488
Exact Mass
197.03242233
Charge
0
InChI
InChI=1S/C8H7NO5/c1-14-8-3-6(9(12)13)5(4-10)2-7(8)11/h2-4,11H,1H3
InChIKey
PTULGYAZUWPSQM-UHFFFAOYSA-N
Canonic Smiles
COc1cc([N+](=O)[O-])c(cc1O)C=O
Isomeric Smiles
c1c(c(cc(c1[N+](=O)[O-])C=O)O)OC
Calculated Properties
JChem
Acid pKa
7.091932
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.1536201
LogD (pH = 7.4)
0.6903971
Log P
1.1644957
Molar Refractivity
48.4108
Polarizability
17.379688
Polar Surface Area
92.35
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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