Molecule

ID:83162

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃OS
Molecular Mass
207.25226
Exact Mass
207.04663292
Charge
0
InChI
InChI=1S/C9H9N3OS/c1-13-7-4-2-6(3-5-7)8-9(10)14-12-11-8/h2-5H,10H2,1H3
InChIKey
OOWWXFVMCYHRCI-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1nnsc1N
Isomeric Smiles
n1nc(c(s1)N)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
16.564707
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.774419
LogD (pH = 7.4)
1.7744573
Log P
1.7744579
Molar Refractivity
55.4437
Polarizability
21.845118
Polar Surface Area
61.03
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