Molecule

ID:25410

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁NO₃
Molecular Mass
335.39634
Exact Mass
335.15214354
Charge
0
InChI
InChI=1S/C21H21NO3/c1-13(2)12-25-16-8-5-7-15(10-16)19-11-18(21(23)24)17-9-4-6-14(3)20(17)22-19/h4-11,13H,12H2,1-3H3,(H,23,24)
InChIKey
JPYHOZHIYSTSBE-UHFFFAOYSA-N
Canonic Smiles
CC(COc1cccc(c1)c1cc(C(=O)O)c2c(n1)c(C)ccc2)C
Isomeric Smiles
n1c2c(c(cc1c1cc(OCC(C)C)ccc1)C(=O)O)cccc2C
Calculated Properties
JChem
Acid pKa
3.5855973
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.5047734
LogD (pH = 7.4)
2.07096
Log P
5.4216123
Molar Refractivity
97.2483
Polarizability
40.095367
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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