Molecule

ID:113138

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O₃S
Molecular Mass
225.22448
Exact Mass
225.0208121
Charge
0
InChI
InChI=1S/C8H7N3O3S/c1-14-5-2-4(11(12)13)3-6-7(5)10-8(9)15-6/h2-3H,1H3,(H2,9,10)
InChIKey
CPKIXPBVHIJAIR-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc2c1nc(s2)N)[N+](=O)[O-]
Isomeric Smiles
n1c2c(sc1N)cc([N+](=O)[O-])cc2OC
Calculated Properties
JChem
Acid pKa
16.970854
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.7491258
LogD (pH = 7.4)
1.7510837
Log P
1.7511088
Molar Refractivity
55.0903
Polarizability
21.217005
Polar Surface Area
93.96
Rotatable Bonds
2
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