Molecule

ID:53107

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆N₂O
Molecular Mass
276.33244
Exact Mass
276.12626314
Charge
0
InChI
InChI=1S/C18H16N2O/c19-18(21)15-9-13(11-4-2-1-3-5-11)8-14-10-16(12-6-7-12)20-17(14)15/h1-5,8-10,12,20H,6-7H2,(H2,19,21)
InChIKey
OJCOMPLMHUJDIH-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cc(cc2c1[nH]c(c2)C1CC1)c1ccccc1
Isomeric Smiles
c1(cc(c2c(c1)cc([nH]2)C1CC1)C(=O)N)c1ccccc1
Calculated Properties
JChem
Acid pKa
13.759765
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
3.1932042
LogD (pH = 7.4)
3.193204
Log P
3.1932042
Molar Refractivity
83.7022
Polarizability
34.144897
Polar Surface Area
58.88
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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