Molecule

ID:15051

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂S
Molecular Mass
178.2541
Exact Mass
178.05646933
Charge
0
InChI
InChI=1S/C9H10N2S/c1-5-6(2)8(4-10)9(12)11-7(5)3/h1-3H3,(H,11,12)
InChIKey
PLYXVRVYCQKRHS-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(S)nc(c(c1C)C)C
Isomeric Smiles
C(#N)c1c(c(c(nc1S)C)C)C
Calculated Properties
JChem
Acid pKa
7.3944025
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4522514
LogD (pH = 7.4)
2.169891
Log P
2.4575472
Molar Refractivity
52.6199
Polarizability
19.614548
Polar Surface Area
36.68
Rotatable Bonds
0
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