Molecule

ID:22069

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₄O₂
Molecular Mass
208.21718
Exact Mass
208.09602564
Charge
0
InChI
InChI=1S/C9H12N4O2/c14-13(15)8-1-2-9(11-7-8)12-5-3-10-4-6-12/h1-2,7,10H,3-6H2
InChIKey
YEPRCPIKTUGVHG-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(nc1)N1CCNCC1
Isomeric Smiles
c1(cnc(cc1)N1CCNCC1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.0755093
LogD (pH = 7.4)
-0.4870037
Log P
0.8621306
Molar Refractivity
55.7191
Polarizability
20.639961
Polar Surface Area
71.3
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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