Molecule

ID:29607

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₉NO₂
Molecular Mass
327.46046
Exact Mass
327.21982917
Charge
0
InChI
InChI=1S/C21H29NO2/c1-5-23-13-14-24-20-8-6-7-19(15-20)22-16-17-9-11-18(12-10-17)21(2,3)4/h6-12,15,22H,5,13-14,16H2,1-4H3
InChIKey
QWLBMXYEGKNINT-UHFFFAOYSA-N
Canonic Smiles
CCOCCOc1cccc(c1)NCc1ccc(cc1)C(C)(C)C
Isomeric Smiles
C(c1ccc(CNc2cc(OCCOCC)ccc2)cc1)(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.8637094
LogD (pH = 7.4)
4.867664
Log P
4.8677144
Molar Refractivity
101.7856
Polarizability
38.952168
Polar Surface Area
30.49
Rotatable Bonds
9
Lipinski's Rule of Five
true
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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