Molecule

ID:40301

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)9-2-3-11(15(16)17)10(12)8-9/h2-3,8H,4-7,12H2,1H3
InChIKey
MWLBMGPQZJDFKZ-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1ccc(c(c1)N)[N+](=O)[O-]
Isomeric Smiles
C1CN(CCN1C)c1cc(c(cc1)[N+](=O)[O-])N
Calculated Properties
JChem
Acid pKa
15.234557
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.4182977
LogD (pH = 7.4)
1.2634653
Log P
1.6894674
Molar Refractivity
67.5576
Polarizability
24.492395
Polar Surface Area
75.64
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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