Molecule

ID:44628

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₃
Molecular Mass
251.28168
Exact Mass
251.12699142
Charge
0
InChI
InChI=1S/C12H17N3O3/c1-13-4-6-14(7-5-13)12-3-2-11(15(17)18)8-10(12)9-16/h2-3,8,16H,4-7,9H2,1H3
InChIKey
WUDXWASLGUZIMB-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(ccc1N1CCN(CC1)C)[N+](=O)[O-]
Isomeric Smiles
c1c(c(cc(c1)[N+](=O)[O-])CO)N1CCN(CC1)C
Calculated Properties
JChem
Acid pKa
14.585802
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.82385457
LogD (pH = 7.4)
0.7841897
Log P
1.1010437
Molar Refractivity
70.6773
Polarizability
25.813778
Polar Surface Area
72.53
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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