Molecule

ID:28704

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₇NO₂
Molecular Mass
313.43388
Exact Mass
313.20417911
Charge
0
InChI
InChI=1S/C20H27NO2/c1-5-17(23-18-12-10-16(4)11-13-18)14-21-19-8-6-7-9-20(19)22-15(2)3/h6-13,15,17,21H,5,14H2,1-4H3
InChIKey
WGBZHUBWTLQBDI-UHFFFAOYSA-N
Canonic Smiles
CCC(Oc1ccc(cc1)C)CNc1ccccc1OC(C)C
Isomeric Smiles
c1(OC(C)C)c(NCC(Oc2ccc(cc2)C)CC)cccc1
Calculated Properties
JChem
Acid pKa
18.964209
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.1149
LogD (pH = 7.4)
5.1577296
Log P
5.158304
Molar Refractivity
96.4186
Polarizability
37.096832
Polar Surface Area
30.49
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation