Molecule

ID:80975

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O₄
Molecular Mass
224.21328
Exact Mass
224.07970687
Charge
0
InChI
InChI=1S/C10H12N2O4/c1-5-6(2)8(4)10(12(15)16)9(7(5)3)11(13)14/h1-4H3
InChIKey
OVFWWDRGWIAOIT-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c([N+](=O)[O-])c(C)c(c(c1C)C)C
Isomeric Smiles
[N+](=O)(c1c(c(c(c(c1C)C)C)C)[N+](=O)[O-])[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.9068997
LogD (pH = 7.4)
3.9068997
Log P
3.9068997
Molar Refractivity
60.8722
Polarizability
21.213913
Polar Surface Area
91.64
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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