Molecule

ID:29311

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₉NO₂
Molecular Mass
327.46046
Exact Mass
327.21982917
Charge
0
InChI
InChI=1S/C21H29NO2/c1-5-13-23-19-9-7-18(8-10-19)22-12-14-24-21-15-17(4)6-11-20(21)16(2)3/h6-11,15-16,22H,5,12-14H2,1-4H3
InChIKey
CVHIDZMXFBPINN-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1)NCCOc1cc(C)ccc1C(C)C
Isomeric Smiles
c1(c(ccc(c1)C)C(C)C)OCCNc1ccc(cc1)OCCC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.400165
LogD (pH = 7.4)
5.5675483
Log P
5.5701632
Molar Refractivity
101.7718
Polarizability
38.86078
Polar Surface Area
30.49
Rotatable Bonds
9
Lipinski's Rule of Five
false
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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