Molecule

ID:21924

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c13-10-4-1-3-9(7-10)12(15)14-8-11-5-2-6-16-11/h1-7H,8,13H2,(H,14,15)
InChIKey
NEEBGZZULQYHGG-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)C(=O)NCc1ccco1
Isomeric Smiles
C(=O)(NCc1occc1)c1cc(N)ccc1
Calculated Properties
JChem
Acid pKa
14.894509
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.0018601
LogD (pH = 7.4)
1.0033371
Log P
1.003356
Molar Refractivity
61.737
Polarizability
22.604837
Polar Surface Area
68.26
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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