Molecule

ID:82033

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₈N₄O₄
Molecular Mass
258.27432
Exact Mass
258.13280508
Charge
0
InChI
InChI=1S/C10H18N4O4/c1-9(2,7-11-15)13(17)5-6-14(18)10(3,4)8-12-16/h5-8,15-16H,1-4H3
InChIKey
ZAYVCYLYBYGFOQ-UHFFFAOYSA-N
Canonic Smiles
O/N=C/C(/[N+](=C/C=[N+](/C(/C=N/O)(C)C)\[O-])/[O-])(C)C
Isomeric Smiles
[N+](=C\C=[N+](\C(/C=N/O)(C)C)/[O-])(/C(/C=N/O)(C)C)\[O-]
Calculated Properties
JChem
Acid pKa
7.448784
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.49096876
LogD (pH = 7.4)
0.17673305
Log P
0.49631137
Molar Refractivity
69.7594
Polarizability
24.551966
Polar Surface Area
122.68
Rotatable Bonds
5
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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