Molecule

ID:83479

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆ClNO₅S
Molecular Mass
345.79854
Exact Mass
345.0437713
Charge
0
InChI
InChI=1S/C14H16ClNO5S/c15-13-9-10-5-7-14(13,8-6-10)21-22(19,20)12-3-1-11(2-4-12)16(17)18/h1-4,10,13H,5-9H2
InChIKey
XXYHJSYTLRTUBD-UHFFFAOYSA-N
Canonic Smiles
ClC1CC2CCC1(CC2)OS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)[N+](=O)[O-])OC12C(CC(CC1)CC2)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.7328799
LogD (pH = 7.4)
3.7328799
Log P
3.7328799
Molar Refractivity
81.2218
Polarizability
32.270386
Polar Surface Area
89.19
Rotatable Bonds
4
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