Molecule

ID:52138

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂OS
Molecular Mass
196.26938
Exact Mass
196.06703401
Charge
0
InChI
InChI=1S/C9H12N2OS/c1-12-8-4-2-7(3-5-8)6-11-9(10)13/h2-5H,6H2,1H3,(H3,10,11,13)
InChIKey
KCPZCBGTVXMSPQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CNC(=S)N
Isomeric Smiles
N(C(=S)N)Cc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
14.057583
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.3165135
LogD (pH = 7.4)
1.3165134
Log P
1.3165137
Molar Refractivity
57.106
Polarizability
22.23675
Polar Surface Area
47.28
Rotatable Bonds
3
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