Molecule

ID:78260

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₄
Molecular Mass
169.13478
Exact Mass
169.03750771
Charge
0
InChI
InChI=1S/C7H7NO4/c9-4-5-1-2-6(8(11)12)3-7(5)10/h1-3,9-10H,4H2
InChIKey
XFOREGNWACQXLW-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cc1O)[N+](=O)[O-]
Isomeric Smiles
OCc1c(cc(cc1)[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
8.660309
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.84201705
LogD (pH = 7.4)
0.8192776
Log P
0.8423149
Molar Refractivity
42.1795
Polarizability
15.359207
Polar Surface Area
86.28
Rotatable Bonds
2
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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