Molecule

ID:35080

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₄N₂O₅S
Molecular Mass
368.44786
Exact Mass
368.14059288
Charge
0
InChI
InChI=1S/C17H24N2O5S/c1-5-15(20)19-11(4)8-12-9-13(6-7-14(12)19)25(23,24)18-16(10(2)3)17(21)22/h6-7,9-11,16,18H,5,8H2,1-4H3,(H,21,22)
InChIKey
DFHXGQSEULUZCM-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)N1C(C)Cc2c1ccc(c2)S(=O)(=O)NC(C(=O)O)C(C)C
Isomeric Smiles
S(=O)(=O)(NC(C(=O)O)C(C)C)c1cc2c(N(C(C2)C)C(=O)CC)cc1
Calculated Properties
JChem
Acid pKa
3.071513
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.40101728
LogD (pH = 7.4)
-1.470156
Log P
1.9959712
Molar Refractivity
93.0209
Polarizability
36.91131
Polar Surface Area
103.78
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