Molecule

ID:25820

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O
Molecular Mass
200.23648
Exact Mass
200.09496301
Charge
0
InChI
InChI=1S/C12H12N2O/c1-2-9-3-5-10(6-4-9)12-11(8-15)7-13-14-12/h3-8H,2H2,1H3,(H,13,14)
InChIKey
KCNFDRWUCRJSDB-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)c1n[nH]cc1C=O
Isomeric Smiles
c1(c(n[nH]c1)c1ccc(cc1)CC)C=O
Calculated Properties
JChem
Acid pKa
12.768125
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9809544
LogD (pH = 7.4)
2.9809954
Log P
2.9809978
Molar Refractivity
60.7358
Polarizability
23.618217
Polar Surface Area
45.75
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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