Molecule

ID:42784

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c1-14(2)7-6-11(15)9-4-3-5-10-12(9)16-8-13-10/h3-8H,1-2H3/b7-6+
InChIKey
VSWRYUOWTBLHIN-VOTSOKGWSA-N
Canonic Smiles
CN(/C=C/C(=O)c1cccc2c1ocn2)C
Isomeric Smiles
c1(c2ocnc2ccc1)C(=O)/C=C/N(C)C
Calculated Properties
JChem
Acid pKa
16.388008
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.6225192
LogD (pH = 7.4)
1.2058587
Log P
1.2218409
Molar Refractivity
61.4781
Polarizability
23.985718
Polar Surface Area
46.34
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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