Molecule

ID:82071

General Information
Structure
Molecular Formula
C₁₈H₁₆N₂O₇S₄
Molecular Mass
500.58884
Exact Mass
499.98403486
Charge
0
InChI
InChI=1S/2C9H7NO3S2.H2O/c2*11-15(12,13)8-4-3-7(14)9-6(8)2-1-5-10-9;/h2*1-5,14H,(H,11,12,13);1H2
InChIKey
CAGLZCAHEGZUEP-UHFFFAOYSA-N
Canonic Smiles
Sc1ccc(c2c1nccc2)S(=O)(=O)O.Sc1ccc(c2c1nccc2)S(=O)(=O)O.O
Isomeric Smiles
S(=O)(=O)(c1c2cccnc2c(cc1)S)O.S(=O)(=O)(c1c2c(c(cc1)S)nccc2)O.O
Calculated Properties
JChem
Acid pKa
-3.8583744
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.2351954
LogD (pH = 7.4)
-2.2653275
Log P
-1.1077337
Molar Refractivity
58.6116
Polarizability
24.575518
Polar Surface Area
67.26
Rotatable Bonds
2
Lipinski's Rule of Five
false
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