Molecule

ID:25409

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁NO₃
Molecular Mass
335.39634
Exact Mass
335.15214354
Charge
0
InChI
InChI=1S/C21H21NO3/c1-3-4-11-25-16-9-6-8-15(12-16)19-13-18(21(23)24)17-10-5-7-14(2)20(17)22-19/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,24)
InChIKey
GFVKUUODNSEMTR-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1cccc(c1)c1cc(C(=O)O)c2c(n1)c(C)ccc2
Isomeric Smiles
n1c2c(c(cc1c1cc(OCCCC)ccc1)C(=O)O)cccc2C
Calculated Properties
JChem
Acid pKa
3.5855975
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.5843692
LogD (pH = 7.4)
2.1505558
Log P
5.5012083
Molar Refractivity
97.3777
Polarizability
40.09538
Polar Surface Area
59.42
Rotatable Bonds
6
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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