Molecule
ID:124397
General Information
Molecular Formula
C₁₂H₉N₃O
Molecular Mass
211.21936
Exact Mass
211.07456192
Charge
0
InChI
InChI=1S/C12H9N3O/c13-6-8(12(14)16)5-9-7-15-11-4-2-1-3-10(9)11/h1-5,7,15H,(H2,14,16)/b8-5+
InChIKey
NLJUQIIPXVMEAA-VMPITWQZSA-N
Canonic Smiles
N#C/C(=C\c1c[nH]c2c1cccc2)/C(=O)N
Isomeric Smiles
C(=C\c1c[nH]c2c1cccc2)(/C(=O)N)\C#N
Calculated Properties
JChem
Acid pKa
10.268805
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.2397707
LogD (pH = 7.4)
1.2402875
Log P
1.2397642
Molar Refractivity
61.0222
Polarizability
23.785341
Polar Surface Area
82.67
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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