Molecule

ID:25353

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁NO₂
Molecular Mass
319.39694
Exact Mass
319.15722892
Charge
0
InChI
InChI=1S/C21H21NO2/c1-13(2)10-15-5-7-16(8-6-15)20-12-18(21(23)24)17-11-14(3)4-9-19(17)22-20/h4-9,11-13H,10H2,1-3H3,(H,23,24)
InChIKey
AVOIZRYKJIMNGR-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)O)C)C
Isomeric Smiles
c1(c2c(nc(c1)c1ccc(cc1)CC(C)C)ccc(c2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5888739
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.1043434
LogD (pH = 7.4)
2.672754
Log P
6.024558
Molar Refractivity
95.8327
Polarizability
39.38802
Polar Surface Area
50.19
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
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Molecule Details
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References
Bioactivity
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