Molecule

ID:29415

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₇NO₂
Molecular Mass
313.43388
Exact Mass
313.20417911
Charge
0
InChI
InChI=1S/C20H27NO2/c1-15(2)14-22-20-8-6-5-7-19(20)21-13-17-9-11-18(12-10-17)23-16(3)4/h5-12,15-16,21H,13-14H2,1-4H3
InChIKey
KRRJGJMKPUWJAU-UHFFFAOYSA-N
Canonic Smiles
CC(COc1ccccc1NCc1ccc(cc1)OC(C)C)C
Isomeric Smiles
N(c1c(OCC(C)C)cccc1)Cc1ccc(OC(C)C)cc1
Calculated Properties
JChem
Acid pKa
19.0171
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.849184
LogD (pH = 7.4)
4.8725348
Log P
4.872841
Molar Refractivity
96.7024
Polarizability
37.171913
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
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Molecule Details
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References
Bioactivity
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