Molecule

ID:25450

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁NO₃
Molecular Mass
335.39634
Exact Mass
335.15214354
Charge
0
InChI
InChI=1S/C21H21NO3/c1-12(2)25-16-7-5-6-15(10-16)19-11-18(21(23)24)17-9-13(3)8-14(4)20(17)22-19/h5-12H,1-4H3,(H,23,24)
InChIKey
SQDLGZLCCPECPO-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1cccc(c1)c1cc(C(=O)O)c2c(n1)c(C)cc(c2)C)C
Isomeric Smiles
n1c2c(c(cc1c1cc(OC(C)C)ccc1)C(=O)O)cc(cc2C)C
Calculated Properties
JChem
Acid pKa
3.600574
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.5596766
LogD (pH = 7.4)
2.117854
Log P
5.4641137
Molar Refractivity
97.7127
Polarizability
40.0126
Polar Surface Area
59.42
Rotatable Bonds
4
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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