Molecule

ID:68209

General Information
Structure
Molecular Formula
C₈H₇NO₅
Molecular Mass
197.14488
Exact Mass
197.03242233
Charge
0
InChI
InChI=1S/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3
InChIKey
ZEHYRTJBFMZHCY-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(OC)c(c(c1)[N+](=O)[O-])O
Isomeric Smiles
C(=O)c1cc(c(c(c1)[N+](=O)[O-])O)OC
Calculated Properties
JChem
LogD (pH = 7.4)
-0.52
LogD (pH = 5.5)
0.81
Log P
1.16
Rotatable Bonds
3
H Donor
1
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
5.40
Polar Surface Area
89.67
Polarizability
17.25
Molar Refractivity
47.41
LOG S
-1.71
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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