Molecule

ID:81544

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅ClN₂O₄S
Molecular Mass
330.7872
Exact Mass
330.04410565
Charge
0
InChI
InChI=1S/C13H15ClN2O4S/c1-9-2-3-11(10(6-9)16(18)19)20-8-13-15(4-5-21-13)12(17)7-14/h2-3,6,13H,4-5,7-8H2,1H3
InChIKey
VLTSZBLLXJKTSD-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)N1CCSC1COc1ccc(cc1[N+](=O)[O-])C
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)C)OCC1N(C(=O)CCl)CCS1)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.610546
LogD (pH = 7.4)
2.610546
Log P
2.610546
Molar Refractivity
82.0661
Polarizability
31.183634
Polar Surface Area
75.36
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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