Molecule

ID:25449

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁NO₃
Molecular Mass
335.39634
Exact Mass
335.15214354
Charge
0
InChI
InChI=1S/C21H21NO3/c1-4-8-25-16-7-5-6-15(11-16)19-12-18(21(23)24)17-10-13(2)9-14(3)20(17)22-19/h5-7,9-12H,4,8H2,1-3H3,(H,23,24)
InChIKey
HPQGSERTUHUBEZ-UHFFFAOYSA-N
Canonic Smiles
CCCOc1cccc(c1)c1cc(C(=O)O)c2c(n1)c(C)cc(c2)C
Isomeric Smiles
n1c2c(c(cc1c1cc(OCCC)ccc1)C(=O)O)cc(cc2C)C
Calculated Properties
JChem
Acid pKa
3.6005805
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.665624
LogD (pH = 7.4)
2.2238016
Log P
5.5700607
Molar Refractivity
97.8179
Polarizability
40.012745
Polar Surface Area
59.42
Rotatable Bonds
5
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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