Molecule

ID:58614

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₅
Molecular Mass
197.14488
Exact Mass
197.03242233
Charge
0
InChI
InChI=1S/C8H7NO5/c1-14-7-3-6(9(12)13)2-5(4-10)8(7)11/h2-4,11H,1H3
InChIKey
HGKHVFKBOHFYSS-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1O)C=O)[N+](=O)[O-]
Isomeric Smiles
c1c(cc(c(c1C=O)O)OC)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
6.6344767
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.7840587
LogD (pH = 7.4)
1.0043663
Log P
1.8144958
Molar Refractivity
47.4066
Polarizability
17.378672
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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