Molecule

ID:25389

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁NO₂
Molecular Mass
319.39694
Exact Mass
319.15722892
Charge
0
InChI
InChI=1S/C21H21NO2/c1-13-6-5-7-16-17(20(23)24)12-18(22-19(13)16)14-8-10-15(11-9-14)21(2,3)4/h5-12H,1-4H3,(H,23,24)
InChIKey
SBTBJAYREODURC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nc2c1cccc2C)c1ccc(cc1)C(C)(C)C
Isomeric Smiles
n1c2c(c(cc1c1ccc(C(C)(C)C)cc1)C(=O)O)cccc2C
Calculated Properties
JChem
Acid pKa
3.5886216
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9633484
LogD (pH = 7.4)
2.5294487
Log P
5.880037
Molar Refractivity
95.7068
Polarizability
39.388145
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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