Molecule

ID:10951

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃S
Molecular Mass
191.25286
Exact Mass
191.0517183
Charge
0
InChI
InChI=1S/C9H9N3S/c10-9-12-11-8(13-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12)
InChIKey
HKTCSEFOSVTSQV-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)Cc1ccccc1
Isomeric Smiles
n1nc(sc1Cc1ccccc1)N
Calculated Properties
JChem
Acid pKa
14.882107
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5610055
LogD (pH = 7.4)
1.5610203
Log P
1.5610205
Molar Refractivity
54.7255
Polarizability
19.73212
Polar Surface Area
51.8
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