Molecule

ID:37365

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃S₂
Molecular Mass
281.35064
Exact Mass
281.01803522
Charge
0
InChI
InChI=1S/C12H11NO3S2/c1-15-8-4-3-7(5-9(8)16-2)6-10-11(14)13-12(17)18-10/h3-6H,1-2H3,(H,13,14,17)/b10-6+
InChIKey
XVAIHVYMCLRIOV-UXBLZVDNSA-N
Canonic Smiles
COc1cc(ccc1OC)/C=C\1/SC(=NC1=O)S
Isomeric Smiles
C\1(=C/c2cc(c(cc2)OC)OC)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
5.7477293
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2383506
LogD (pH = 7.4)
1.3802013
Log P
2.4156315
Molar Refractivity
75.5961
Polarizability
28.83733
Polar Surface Area
47.89
Rotatable Bonds
3
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