Molecule

ID:131270

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁N₃O₅S
Molecular Mass
379.43074
Exact Mass
379.12019179
Charge
0
InChI
InChI=1S/C17H21N3O5S/c1-11(17(23)18-10-16(21)22)19-26(24,25)15-9-5-6-12-13(15)7-4-8-14(12)20(2)3/h4-9,11,19H,10H2,1-3H3,(H,18,23)(H,21,22)
InChIKey
IKCPKYTWSUFCRD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNC(=O)C(NS(=O)(=O)c1cccc2c1cccc2N(C)C)C
Isomeric Smiles
CC(C(=O)NCC(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
Calculated Properties
JChem
Acid pKa
3.217732
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.4086065
LogD (pH = 7.4)
-2.5891142
Log P
-0.6584701
Molar Refractivity
97.3734
Polarizability
38.89019
Polar Surface Area
115.81
Rotatable Bonds
6
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