Molecule

ID:52239

General Information
Structure
Molecular Formula
C₇H₈N₂OS
Molecular Mass
168.21622
Exact Mass
168.03573389
Charge
0
InChI
InChI=1S/C7H8N2OS/c8-7(11)9-5-1-3-6(10)4-2-5/h1-4,10H,(H3,8,9,11)
InChIKey
QICKOOCQSYZYQB-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1ccc(cc1)O
Isomeric Smiles
N(C(=S)N)c1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
9.262695
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
1.463642
LogD (pH = 7.4)
1.4579467
Log P
1.463715
Molar Refractivity
49.5695
Polarizability
18.474535
Polar Surface Area
58.28
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