Molecule

ID:41105

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₅
Molecular Mass
264.23408
Exact Mass
264.07462149
Charge
0
InChI
InChI=1S/C12H12N2O5/c15-12-4-2-1-3-10(12)9-6-5-8(13(16)17)7-11(9)14(18)19/h5-7,10H,1-4H2
InChIKey
ROTZVJSALNNSKR-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCCC1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
c1(c(C2C(=O)CCCC2)ccc(c1)[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.5010605
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.0449529
LogD (pH = 7.4)
3.0449495
Log P
3.0449529
Molar Refractivity
67.5663
Polarizability
24.573399
Polar Surface Area
108.71
Rotatable Bonds
3
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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