Molecule

ID:44284

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇N₃O₃
Molecular Mass
311.33518
Exact Mass
311.12699142
Charge
0
InChI
InChI=1S/C17H17N3O3/c21-13-14-12-16(20(22)23)6-7-17(14)19-10-8-18(9-11-19)15-4-2-1-3-5-15/h1-7,12-13H,8-11H2
InChIKey
SPHZHATWHLQSBK-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(ccc1N1CCN(CC1)c1ccccc1)[N+](=O)[O-]
Isomeric Smiles
c1cccc(c1)N1CCN(CC1)c1ccc(cc1C=O)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.469779
LogD (pH = 7.4)
3.4719877
Log P
3.472016
Molar Refractivity
90.9439
Polarizability
32.600483
Polar Surface Area
69.37
Rotatable Bonds
4
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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