Molecule

ID:25428

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁NO₂
Molecular Mass
319.39694
Exact Mass
319.15722892
Charge
0
InChI
InChI=1S/C21H21NO2/c1-12(2)15-5-7-16(8-6-15)19-11-18(21(23)24)17-10-13(3)9-14(4)20(17)22-19/h5-12H,1-4H3,(H,23,24)
InChIKey
NITKJVQCWWGTJH-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c2c(c1)c(cc(n2)c1ccc(cc1)C(C)C)C(=O)O
Isomeric Smiles
n1c2c(c(cc1c1ccc(cc1)C(C)C)C(=O)O)cc(cc2C)C
Calculated Properties
JChem
Acid pKa
3.6045194
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.1891236
LogD (pH = 7.4)
2.747221
Log P
6.093411
Molar Refractivity
96.2729
Polarizability
39.305084
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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