Molecule

ID:22379

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇N₃O₂
Molecular Mass
283.32508
Exact Mass
283.1320768
Charge
0
InChI
InChI=1S/C16H17N3O2/c20-19(21)16-9-5-4-8-15(16)18-11-10-17-14(12-18)13-6-2-1-3-7-13/h1-9,14,17H,10-12H2
InChIKey
LWSPEGPKBZXBMF-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccccc1N1CCNC(C1)c1ccccc1
Isomeric Smiles
N1(CC(NCC1)c1ccccc1)c1ccccc1[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.4904481
LogD (pH = 7.4)
2.1745167
Log P
3.2695856
Molar Refractivity
81.8453
Polarizability
31.078865
Polar Surface Area
58.41
Rotatable Bonds
3
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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