Molecule

ID:101376

General Information
Structure
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c1-16-12(15)11-5-2-4-10(8-11)9-14-7-3-6-13-14/h2-8H,9H2,1H3
InChIKey
DWRSIYURKMHQLF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccc(c1)Cn1cccn1
Isomeric Smiles
n1(nccc1)Cc1cc(C(=O)OC)ccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1289327
LogD (pH = 7.4)
2.1290543
Log P
2.129056
Molar Refractivity
71.5993
Polarizability
22.910149
Polar Surface Area
44.12
Rotatable Bonds
4
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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