Molecule

ID:6385

General Information
Structure
Molecular Formula
C₁₆H₂₃NO₆Se
Molecular Mass
404.31692
Exact Mass
405.06905846
Charge
0
InChI
InChI=1S/C16H23NO6Se/c1-16(2,3)23-15(19)17-13(14(18)22-4)9-11-5-7-12(8-6-11)10-24(20)21/h5-8,13H,9-10H2,1-4H3,(H,17,19)(H,20,21)/t13-/m0/s1
InChIKey
CEUSGDKNGCAEAX-ZDUSSCGKSA-N
Canonic Smiles
COC(=O)[C@H](Cc1ccc(cc1)C[Se](=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
[Se](=O)(Cc1ccc(cc1)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)O
Calculated Properties
JChem
Acid pKa
12.585961
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2507
LogD (pH = 7.4)
1.2506973
Log P
1.2507
Molar Refractivity
96.2981
Polarizability
32.4722
Polar Surface Area
101.93
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.48
LOG S
-4.06
Solubility (Water)
3.56e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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