Molecule

ID:86079

General Information
Structure
MolImage
Molecular Formula
C₈H₅NO₄
Molecular Mass
179.1296
Exact Mass
179.02185765
Charge
0
InChI
InChI=1S/C8H5NO4/c10-5-1-2-8-6(3-5)7(4-13-8)9(11)12/h1-4,10H
InChIKey
ZQPBTBWGCWHIGU-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)c(co2)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1coc2ccc(cc12)O)[O-]
Calculated Properties
JChem
Acid pKa
8.297492
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7681009
LogD (pH = 7.4)
1.7173659
Log P
1.7687881
Molar Refractivity
44.2047
Polarizability
17.220856
Polar Surface Area
79.19
Rotatable Bonds
1
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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