Molecule

ID:25354

General Information
Structure
Molecular Formula
C₂₁H₂₁NO₂
Molecular Mass
319.39694
Exact Mass
319.15722892
Charge
0
InChI
InChI=1S/C21H21NO2/c1-13-5-10-18-16(11-13)17(20(23)24)12-19(22-18)14-6-8-15(9-7-14)21(2,3)4/h5-12H,1-4H3,(H,23,24)
InChIKey
ANUPXLTTYYKFCR-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)c(cc(n2)c1ccc(cc1)C(C)(C)C)C(=O)O
Isomeric Smiles
c1(c2c(nc(c1)c1ccc(C(C)(C)C)cc1)ccc(c2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5886416
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9598184
LogD (pH = 7.4)
2.5282304
Log P
5.880037
Molar Refractivity
95.7068
Polarizability
39.38679
Polar Surface Area
50.19
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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