Molecule

ID:37372

General Information
Structure
Molecular Formula
C₁₀H₇NO₂S₂
Molecular Mass
237.29808
Exact Mass
236.99182047
Charge
0
InChI
InChI=1S/C10H7NO2S2/c12-7-3-1-2-6(4-7)5-8-9(13)11-10(14)15-8/h1-5,12H,(H,11,13,14)/b8-5+
InChIKey
ZCQNEHSJTBPNPT-VMPITWQZSA-N
Canonic Smiles
Oc1cccc(c1)/C=C\1/SC(=NC1=O)S
Isomeric Smiles
C\1(=C/c2cc(ccc2)O)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
5.8412104
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2782938
LogD (pH = 7.4)
1.4090312
Log P
2.4274087
Molar Refractivity
64.6506
Polarizability
24.396753
Polar Surface Area
49.66
Rotatable Bonds
1
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