Molecule

ID:66237

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₅
Molecular Mass
197.14488
Exact Mass
197.03242233
Charge
0
InChI
InChI=1S/C8H5NO4.H2O/c10-5-8(11)6-1-3-7(4-2-6)9(12)13;/h1-5H;1H2
InChIKey
JBEYLWJLXTYLIC-UHFFFAOYSA-N
Canonic Smiles
O=CC(=O)c1ccc(cc1)[N+](=O)[O-].O
Isomeric Smiles
C(=O)(C=O)c1ccc(cc1)[N+](=O)[O-].O
Calculated Properties
JChem
Acid pKa
13.784415
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.5605482
LogD (pH = 7.4)
1.5605481
Log P
1.5605482
Molar Refractivity
43.6376
Polarizability
16.104807
Polar Surface Area
77.28
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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