Molecule

ID:33972

General Information
Structure
Molecular Formula
C₁₅H₁₃N₃O₂
Molecular Mass
267.28262
Exact Mass
267.10077667
Charge
0
InChI
InChI=1S/C15H13N3O2/c1-10-5-11(2)7-13(6-10)17-15-4-3-14(18(19)20)8-12(15)9-16/h3-8,17H,1-2H3
InChIKey
XGQYXWMGUBNOQL-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1Nc1cc(C)cc(c1)C)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(Nc2cc(cc(c2)C)C)cc1)C#N)[O-]
Calculated Properties
JChem
Acid pKa
17.072598
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.236095
LogD (pH = 7.4)
4.236095
Log P
4.236095
Molar Refractivity
77.6729
Polarizability
28.276531
Polar Surface Area
81.64
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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