Molecule

ID:68360

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₄
Molecular Mass
181.14548
Exact Mass
181.03750771
Charge
0
InChI
InChI=1S/C8H7NO4/c1-5-4-6(9(12)13)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
XXXOBNJIIZQSPT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1C)[N+](=O)[O-]
Isomeric Smiles
C(=O)(c1c(cc(cc1)[N+](=O)[O-])C)O
Calculated Properties
JChem
Acid pKa
3.0470536
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.3352727
LogD (pH = 7.4)
-1.3844986
Log P
2.0842342
Molar Refractivity
44.6759
Polarizability
16.398062
Polar Surface Area
80.44
Rotatable Bonds
2
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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