Molecule

ID:33969

General Information
Structure
Molecular Formula
C₁₆H₁₂N₆O₂
Molecular Mass
320.30548
Exact Mass
320.10217365
Charge
0
InChI
InChI=1S/C16H12N6O2/c17-8-13-7-15(22(23)24)5-6-16(13)20-14-3-1-12(2-4-14)9-21-11-18-10-19-21/h1-7,10-11,20H,9H2
InChIKey
VGNLQPWECUWQSY-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1Nc1ccc(cc1)Cn1cncn1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(Nc2ccc(Cn3ncnc3)cc2)cc1)C#N)[O-]
Calculated Properties
JChem
Acid pKa
16.99014
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
2.674843
LogD (pH = 7.4)
2.6750627
Log P
2.6750655
Molar Refractivity
100.2806
Polarizability
32.060234
Polar Surface Area
112.35
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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