Molecule

ID:131227

General Information
Structure
MolImage
Molecular Formula
C₇H₇CaNO₄S
Molecular Mass
241.27778
Exact Mass
240.97216969
Charge
0
InChI
InChI=1S/C7H5NO3S.Ca.H2O/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;;/h1-4H,(H,8,9);;1H2
InChIKey
FJCBEDPGTMUUQL-UHFFFAOYSA-N
Canonic Smiles
O=C1NS(=O)(=O)c2c1cccc2.O.[Ca]
Isomeric Smiles
c1ccc2c(c1)C(=O)NS2(=O)=O.O.[Ca]
Calculated Properties
JChem
Acid pKa
1.9444175
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.49319345
LogD (pH = 7.4)
-0.49411914
Log P
0.44881353
Molar Refractivity
42.3943
Polarizability
16.667791
Polar Surface Area
63.24
Rotatable Bonds
0
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