Molecule

ID:38903

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁NO₄Se
Molecular Mass
418.34504
Exact Mass
419.06357916
Charge
0
InChI
InChI=1S/C20H21NO4Se/c1-26-11-10-18(19(22)23)21-20(24)25-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-12H2,1H3,(H,21,24)(H,22,23)/t18-/m0/s1
InChIKey
MOIJGLAOGAWHTN-SFHVURJKSA-N
Canonic Smiles
C[Se]CC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@H](CC[Se]C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.3959932
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1660414
LogD (pH = 7.4)
-0.2500561
Log P
3.2621
Molar Refractivity
106.9872
Polarizability
37.31123
Polar Surface Area
75.63
Rotatable Bonds
8
Lipinski's Rule of Five
true
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