Molecule

ID:86656

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂S
Molecular Mass
152.21682
Exact Mass
152.04081927
Charge
0
InChI
InChI=1S/C7H8N2S/c1-5-2-3-6(4-9-5)7(8)10/h2-4H,1H3,(H2,8,10)
InChIKey
VBHUDUMOCHYQRM-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cn1)C(=S)N
Isomeric Smiles
n1cc(ccc1C)C(=S)N
Calculated Properties
JChem
Acid pKa
11.729569
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.51797223
LogD (pH = 7.4)
0.6258874
Log P
0.62745345
Molar Refractivity
45.5619
Polarizability
17.408485
Polar Surface Area
38.91
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