Molecule

ID:82471

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀Cl₂N₄O₂S
Molecular Mass
369.2258
Exact Mass
367.99015194
Charge
0
InChI
InChI=1S/C14H10Cl2N4O2S/c1-9-6-13(16)20-14(19-9)18-8-12(7-17)23(21,22)11-4-2-10(15)3-5-11/h2-6,8H,1H3,(H,18,19,20)
InChIKey
KXEWKDUPJLFPBD-UHFFFAOYSA-N
Canonic Smiles
N#C/C(=C\Nc1nc(C)cc(n1)Cl)/S(=O)(=O)c1ccc(cc1)Cl
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)Cl)/C(=C/Nc1nc(cc(n1)C)Cl)/C#N
Calculated Properties
JChem
Acid pKa
9.222507
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
2.6552458
LogD (pH = 7.4)
2.6499336
Log P
2.656107
Molar Refractivity
91.6303
Polarizability
34.241383
Polar Surface Area
95.74
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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