Molecule

ID:70815

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₅
Molecular Mass
197.14488
Exact Mass
197.03242233
Charge
0
InChI
InChI=1S/C8H7NO5/c1-14-8(11)5-2-3-6(9(12)13)7(10)4-5/h2-4,10H,1H3
InChIKey
UEGCRFNWTGYVKX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)O)[N+](=O)[O-]
Isomeric Smiles
C(=O)(c1cc(c(cc1)[N+](=O)[O-])O)OC
Calculated Properties
JChem
Acid pKa
6.296359
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.549463
LogD (pH = 7.4)
0.5298725
Log P
1.6131417
Molar Refractivity
46.3847
Polarizability
17.38524
Polar Surface Area
89.67
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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