Molecule

ID:74073

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₅NO₃
Molecular Mass
339.4281
Exact Mass
339.18344367
Charge
0
InChI
InChI=1S/C21H25NO3/c23-14-8-2-1-7-13-22-21(24)25-15-20-18-11-5-3-9-16(18)17-10-4-6-12-19(17)20/h3-6,9-12,20,23H,1-2,7-8,13-15H2,(H,22,24)
InChIKey
VGXOJZUTHIGHPT-UHFFFAOYSA-N
Canonic Smiles
OCCCCCCNC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
O(CC1c2c(cccc2)c2c1cccc2)C(=O)NCCCCCCO
Calculated Properties
JChem
Acid pKa
15.970041
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.7749274
LogD (pH = 7.4)
3.7749274
Log P
3.7749274
Molar Refractivity
99.0029
Polarizability
39.654438
Polar Surface Area
58.56
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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