Molecule

ID:29567

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₇NO₂
Molecular Mass
313.43388
Exact Mass
313.20417911
Charge
0
InChI
InChI=1S/C20H27NO2/c1-4-5-13-22-19-9-7-6-8-18(19)21-12-14-23-20-15-16(2)10-11-17(20)3/h6-11,15,21H,4-5,12-14H2,1-3H3
InChIKey
AEIUGEYYGKFNHG-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccccc1NCCOc1cc(C)ccc1C
Isomeric Smiles
c1(c(ccc(c1)C)C)OCCNc1c(OCCCC)cccc1
Calculated Properties
JChem
Acid pKa
19.222023
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.242986
LogD (pH = 7.4)
5.2826147
Log P
5.283144
Molar Refractivity
97.2232
Polarizability
37.019043
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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