Molecule

ID:72136

General Information
Structure
Molecular Formula
C₁₁H₁₃N₃O₃S
Molecular Mass
267.30422
Exact Mass
267.06776229
Charge
0
InChI
InChI=1S/C11H13N3O3S/c12-11-13-9-7-8(3-4-10(9)17-11)18(15,16)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2,(H2,12,13)
InChIKey
ONZSHSBRNGDIGQ-UHFFFAOYSA-N
Canonic Smiles
Nc1oc2c(n1)cc(cc2)S(=O)(=O)N1CCCC1
Isomeric Smiles
S(=O)(=O)(c1cc2nc(oc2cc1)N)N1CCCC1
Calculated Properties
JChem
Acid pKa
13.733595
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.63435954
LogD (pH = 7.4)
0.6343695
Log P
0.63436985
Molar Refractivity
66.3891
Polarizability
26.907768
Polar Surface Area
89.43
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