Molecule

ID:86280

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₁NO₃
Molecular Mass
345.47574
Exact Mass
345.23039386
Charge
0
InChI
InChI=1S/C21H31NO3/c1-5-25-21(24)19-10-12-22(13-11-19)20(23)16(4)18-8-6-17(7-9-18)14-15(2)3/h6-9,15-16,19H,5,10-14H2,1-4H3
InChIKey
MEEFWJPABIASNG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CCN(CC1)C(=O)C(c1ccc(cc1)CC(C)C)C
Isomeric Smiles
N1(C(=O)C(c2ccc(cc2)CC(C)C)C)CCC(C(=O)OCC)CC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.05978
LogD (pH = 7.4)
4.0597806
Log P
4.0597806
Molar Refractivity
100.2471
Polarizability
39.114433
Polar Surface Area
46.61
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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