Molecule

ID:28727

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₇NO₃
Molecular Mass
341.44398
Exact Mass
341.19909373
Charge
0
InChI
InChI=1S/C21H27NO3/c1-16(2)25-20-6-3-5-18(13-20)22-14-17-8-10-19(11-9-17)24-15-21-7-4-12-23-21/h3,5-6,8-11,13,16,21-22H,4,7,12,14-15H2,1-2H3
InChIKey
YPVVMACSZXICJN-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1cccc(c1)NCc1ccc(cc1)OCC1CCCO1)C
Isomeric Smiles
c1c(OC(C)C)cccc1NCc1ccc(OCC2OCCC2)cc1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.043132
LogD (pH = 7.4)
4.047076
Log P
4.047127
Molar Refractivity
101.2129
Polarizability
38.953136
Polar Surface Area
39.72
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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