Molecule

ID:35200

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O
Molecular Mass
200.23648
Exact Mass
200.09496301
Charge
0
InChI
InChI=1S/C12H12N2O/c1-8-3-4-10(5-9(8)2)12-11(7-15)6-13-14-12/h3-7H,1-2H3,(H,13,14)
InChIKey
BGDVYQOYEPSTDI-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c[nH]nc1c1ccc(c(c1)C)C
Isomeric Smiles
c1(c(n[nH]c1)c1cc(c(cc1)C)C)C=O
Calculated Properties
JChem
Acid pKa
12.770833
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.049807
LogD (pH = 7.4)
3.0498483
Log P
3.0498507
Molar Refractivity
61.176
Polarizability
23.5384
Polar Surface Area
45.75
Rotatable Bonds
2
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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