Molecule

ID:39635

General Information
Structure
Molecular Formula
C₁₁H₁₅N₃O₂
Molecular Mass
221.2557
Exact Mass
221.11642674
Charge
0
InChI
InChI=1S/C11H15N3O2/c1-12-6-8-13(9-7-12)10-2-4-11(5-3-10)14(15)16/h2-5H,6-9H2,1H3
InChIKey
GZNDUKANJZIZOT-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1(ccc(cc1)N1CCN(CC1)C)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.18121484
LogD (pH = 7.4)
1.479442
Log P
1.8683934
Molar Refractivity
62.8572
Polarizability
23.33713
Polar Surface Area
49.62
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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