Molecule

ID:71459

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁NO₅S
Molecular Mass
387.44944
Exact Mass
387.11404378
Charge
0
InChI
InChI=1S/C20H21NO5S/c1-21-18(11-5-7-12(27-4)8-6-11)17(20(23)24)13-9-15(25-2)16(26-3)10-14(13)19(21)22/h5-10,17-18H,1-4H3,(H,23,24)
InChIKey
HFVAADLZVRXGFP-UHFFFAOYSA-N
Canonic Smiles
COc1cc2C(C(=O)O)C(c3ccc(cc3)SC)N(C(=O)c2cc1OC)C
Isomeric Smiles
N1(C(=O)c2c(C(C1c1ccc(SC)cc1)C(=O)O)cc(c(c2)OC)OC)C
Calculated Properties
JChem
Acid pKa
3.7103312
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.9980532
LogD (pH = 7.4)
-0.5143942
Log P
2.7868936
Molar Refractivity
104.2934
Polarizability
39.844776
Polar Surface Area
76.07
Rotatable Bonds
5
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