Molecule

ID:84763

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃O₄
Molecular Mass
291.30248
Exact Mass
291.12190604
Charge
0
InChI
InChI=1S/C14H17N3O4/c15-9-12(10-18)7-11-1-2-13(14(8-11)17(19)20)16-3-5-21-6-4-16/h1-2,8,12,18H,3-7,10H2
InChIKey
FABPLLLJQVVAQX-UHFFFAOYSA-N
Canonic Smiles
OCC(Cc1ccc(c(c1)[N+](=O)[O-])N1CCOCC1)C#N
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)CC(C#N)CO)N1CCOCC1)[O-]
Calculated Properties
JChem
Acid pKa
14.733304
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.2052543
LogD (pH = 7.4)
1.2052543
Log P
1.2052543
Molar Refractivity
78.1229
Polarizability
28.566235
Polar Surface Area
102.31
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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