Molecule

ID:10311

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₄
Molecular Mass
208.17082
Exact Mass
208.04840675
Charge
0
InChI
InChI=1S/C9H8N2O4/c1-14-8-3-6(5-10)7(11(12)13)4-9(8)15-2/h3-4H,1-2H3
InChIKey
NQSQQGDTYKGCOT-UHFFFAOYSA-N
Canonic Smiles
COc1cc([N+](=O)[O-])c(cc1OC)C#N
Isomeric Smiles
c1(c(cc(c(c1)C#N)[N+](=O)[O-])OC)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.4539837
LogD (pH = 7.4)
1.4539837
Log P
1.4539837
Molar Refractivity
51.0265
Polarizability
19.171316
Polar Surface Area
85.39
Rotatable Bonds
3
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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