Molecule

ID:29355

General Information
Structure
Molecular Formula
C₂₁H₂₇NO₃
Molecular Mass
341.44398
Exact Mass
341.19909373
Charge
0
InChI
InChI=1S/C21H27NO3/c1-16-5-9-20(10-6-16)25-17(2)14-22-18-7-11-19(12-8-18)24-15-21-4-3-13-23-21/h5-12,17,21-22H,3-4,13-15H2,1-2H3
InChIKey
DYUMWBRPHPTDHV-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccc(cc1)C)CNc1ccc(cc1)OCC1CCCO1
Isomeric Smiles
N(c1ccc(OCC2OCCC2)cc1)CC(Oc1ccc(cc1)C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.108068
LogD (pH = 7.4)
4.2783184
Log P
4.2809877
Molar Refractivity
100.9819
Polarizability
38.878216
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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