Molecule

ID:124654

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O
Molecular Mass
213.23524
Exact Mass
213.09021199
Charge
0
InChI
InChI=1S/C12H11N3O/c13-7-9(12(14)16)6-8-2-1-3-11-10(8)4-5-15-11/h1-5,9,15H,6H2,(H2,14,16)
InChIKey
COOBKZDQKZLUIQ-UHFFFAOYSA-N
Canonic Smiles
N#CC(C(=O)N)Cc1cccc2c1cc[nH]2
Isomeric Smiles
C(C(=O)N)(C#N)Cc1c2c([nH]cc2)ccc1
Calculated Properties
JChem
Acid pKa
8.770062
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.1397856
LogD (pH = 7.4)
1.12258
Log P
1.1400099
Molar Refractivity
60.1463
Polarizability
23.947437
Polar Surface Area
82.67
Rotatable Bonds
3
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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