Molecule

ID:22375

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O₂
Molecular Mass
221.2557
Exact Mass
221.11642674
Charge
0
InChI
InChI=1S/C11H15N3O2/c1-9-8-13(7-6-12-9)10-4-2-3-5-11(10)14(15)16/h2-5,9,12H,6-8H2,1H3
InChIKey
JLCKZYKOWUVIPC-UHFFFAOYSA-N
Canonic Smiles
CC1NCCN(C1)c1ccccc1[N+](=O)[O-]
Isomeric Smiles
N1(CC(NCC1)C)c1ccccc1[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0859942
LogD (pH = 7.4)
0.45217347
Log P
1.9019206
Molar Refractivity
61.9813
Polarizability
23.340015
Polar Surface Area
58.41
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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