Molecule

ID:36630

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O₅S₂
Molecular Mass
326.3482
Exact Mass
326.00311343
Charge
0
InChI
InChI=1S/C12H10N2O5S2/c15-7-2-1-5(3-6(7)11(18)19)13-9(16)4-8-10(17)14-12(20)21-8/h1-3,8,15H,4H2,(H,13,16)(H,18,19)(H,14,17,20)
InChIKey
CTHNOJDGYHHRNI-UHFFFAOYSA-N
Canonic Smiles
O=C(CC1SC(=NC1=O)S)Nc1ccc(c(c1)C(=O)O)O
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1cc(C(=O)O)c(cc1)O)S
Calculated Properties
JChem
Acid pKa
2.6149569
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.961155
LogD (pH = 7.4)
-2.5354912
Log P
1.9685227
Molar Refractivity
80.032
Polarizability
30.08041
Polar Surface Area
116.06
Rotatable Bonds
4
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