Molecule

ID:127109

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O₅
Molecular Mass
240.21268
Exact Mass
240.07462149
Charge
0
InChI
InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3
InChIKey
OWZPCEFYPSAJFR-UHFFFAOYSA-N
Canonic Smiles
CCC(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C
Isomeric Smiles
[O-][N+](=O)c1cc(cc(c1O)C(CC)C)[N+](=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
1.42
LogD (pH = 5.5)
2.69
Log P
3.24
Rotatable Bonds
4
H Donor
1
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
5.08
Polar Surface Area
106.51
Polarizability
22.29
Molar Refractivity
59.47
LOG S
-4.24
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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