Molecule

ID:28748

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₇NO₂
Molecular Mass
313.43388
Exact Mass
313.20417911
Charge
0
InChI
InChI=1S/C20H27NO2/c1-5-16(4)23-19-11-8-10-18(13-19)21-14-17-9-6-7-12-20(17)22-15(2)3/h6-13,15-16,21H,5,14H2,1-4H3
InChIKey
IFIPFZVRYGLJSQ-UHFFFAOYSA-N
Canonic Smiles
CCC(Oc1cccc(c1)NCc1ccccc1OC(C)C)C
Isomeric Smiles
c1(c(CNc2cc(OC(CC)C)ccc2)cccc1)OC(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.9212174
LogD (pH = 7.4)
4.924402
Log P
4.924443
Molar Refractivity
96.6496
Polarizability
37.171005
Polar Surface Area
30.49
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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