Molecule

ID:22176

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₄O₂
Molecular Mass
236.27034
Exact Mass
236.12732577
Charge
0
InChI
InChI=1S/C11H16N4O2/c1-13-4-6-14(7-5-13)10-3-2-9(12)8-11(10)15(16)17/h2-3,8H,4-7,12H2,1H3
InChIKey
MRKLOFJXWXDNEO-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1ccc(cc1[N+](=O)[O-])N
Isomeric Smiles
c1c(ccc(c1[N+](=O)[O-])N1CCN(CC1)C)N
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.81248635
LogD (pH = 7.4)
0.7630675
Log P
1.0394675
Molar Refractivity
68.5618
Polarizability
24.491953
Polar Surface Area
78.32
Rotatable Bonds
2
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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