Molecule

ID:28709

General Information
Structure
Molecular Formula
C₂₀H₂₇NO₂
Molecular Mass
313.43388
Exact Mass
313.20417911
Charge
0
InChI
InChI=1S/C20H27NO2/c1-14(2)22-19-12-7-6-11-18(19)21-13-17(5)23-20-15(3)9-8-10-16(20)4/h6-12,14,17,21H,13H2,1-5H3
InChIKey
JQFQXSJBRAMBQF-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1c(C)cccc1C)CNc1ccccc1OC(C)C
Isomeric Smiles
c1(OC(CNc2c(OC(C)C)cccc2)C)c(cccc1C)C
Calculated Properties
JChem
Acid pKa
18.984564
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.1086574
LogD (pH = 7.4)
5.1486683
Log P
5.1492033
Molar Refractivity
96.9358
Polarizability
37.01996
Polar Surface Area
30.49
Rotatable Bonds
7
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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