Molecule

ID:78235

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇N₃O₂
Molecular Mass
307.34648
Exact Mass
307.1320768
Charge
0
InChI
InChI=1S/C18H17N3O2/c1-20(2)17-9-4-14(5-10-17)3-6-16(13-19)15-7-11-18(12-8-15)21(22)23/h3-12,16H,1-2H3
InChIKey
MOPSVDGNEUNQII-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccc(cc1)N(C)C
Isomeric Smiles
N#CC(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccc(cc1)N(C)C
Calculated Properties
JChem
Acid pKa
14.143492
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.9191139
LogD (pH = 7.4)
4.002503
Log P
4.003677
Molar Refractivity
93.0863
Polarizability
33.632748
Polar Surface Area
72.85
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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