Molecule

ID:88001

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂S
Molecular Mass
178.2541
Exact Mass
178.05646933
Charge
0
InChI
InChI=1S/C9H10N2S/c1-10-6-8-5-7-3-2-4-11-9(7)12-8/h2-5,10H,6H2,1H3
InChIKey
KHFQWFNNJCRAEH-UHFFFAOYSA-N
Canonic Smiles
CNCc1cc2c(s1)nccc2
Isomeric Smiles
s1c(cc2c1nccc2)CNC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.4537419
LogD (pH = 7.4)
-0.23040041
Log P
1.6898485
Molar Refractivity
50.2259
Polarizability
20.145685
Polar Surface Area
24.92
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