Molecule

ID:28879

General Information
Structure
Molecular Formula
C₂₀H₂₇NO₂
Molecular Mass
313.43388
Exact Mass
313.20417911
Charge
0
InChI
InChI=1S/C20H27NO2/c1-5-20(2,3)16-6-10-19(11-7-16)23-15-14-21-17-8-12-18(22-4)13-9-17/h6-13,21H,5,14-15H2,1-4H3
InChIKey
OUAJYJZPVJUBLP-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(cc1)OCCNc1ccc(cc1)OC)(C)C
Isomeric Smiles
C(c1ccc(cc1)OCCNc1ccc(cc1)OC)(CC)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.747647
LogD (pH = 7.4)
4.9193306
Log P
4.922027
Molar Refractivity
96.5341
Polarizability
37.09243
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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