Molecule

ID:28711

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₉NO₂
Molecular Mass
327.46046
Exact Mass
327.21982917
Charge
0
InChI
InChI=1S/C21H29NO2/c1-16(2)24-20-13-9-7-11-18(20)22-14-15-23-19-12-8-6-10-17(19)21(3,4)5/h6-13,16,22H,14-15H2,1-5H3
InChIKey
TVHRNXLUGFIKGN-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccccc1NCCOc1ccccc1C(C)(C)C)C
Isomeric Smiles
c1(C(C)(C)C)c(OCCNc2c(OC(C)C)cccc2)cccc1
Calculated Properties
JChem
Acid pKa
19.195906
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.2120776
LogD (pH = 7.4)
5.2503314
Log P
5.2508416
Molar Refractivity
101.1005
Polarizability
38.941757
Polar Surface Area
30.49
Rotatable Bonds
8
Lipinski's Rule of Five
false
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
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References
Bioactivity
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