Molecule

ID:44604

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₄O₃
Molecular Mass
252.26974
Exact Mass
252.12224039
Charge
0
InChI
InChI=1S/C11H16N4O3/c16-9-8-13-4-6-14(7-5-13)11-10(15(17)18)2-1-3-12-11/h1-3,16H,4-9H2
InChIKey
SQZXOFMVKVJHBQ-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1ncccc1[N+](=O)[O-]
Isomeric Smiles
N1(CCN(CC1)CCO)c1c(cccn1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
15.593097
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.767455
LogD (pH = 7.4)
0.4569393
Log P
0.55507654
Molar Refractivity
68.3103
Polarizability
24.965748
Polar Surface Area
85.42
Rotatable Bonds
4
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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