Molecule

ID:33951

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₃O₂
Molecular Mass
267.28262
Exact Mass
267.10077667
Charge
0
InChI
InChI=1S/C15H13N3O2/c16-11-13-10-14(18(19)20)6-7-15(13)17-9-8-12-4-2-1-3-5-12/h1-7,10,17H,8-9H2
InChIKey
HWWLDHWGXKYWCZ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1NCCc1ccccc1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(C#N)c(cc1)NCCc1ccccc1)[O-]
Calculated Properties
JChem
Acid pKa
14.063467
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.2552385
LogD (pH = 7.4)
3.2552385
Log P
3.2552385
Molar Refractivity
78.6657
Polarizability
28.35592
Polar Surface Area
81.64
Rotatable Bonds
5
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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