Molecule

ID:36562

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆N₂S
Molecular Mass
280.38734
Exact Mass
280.10341952
Charge
0
InChI
InChI=1S/C17H16N2S/c1-11-3-7-13(8-4-11)15-16(19-17(20)18-15)14-9-5-12(2)6-10-14/h3-10,15H,1-2H3,(H,18,20)
InChIKey
HJCHOZPCVPIIBY-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)C1=NC(=NC1c1ccc(cc1)C)S
Isomeric Smiles
N1=C(C(N=C1S)c1ccc(cc1)C)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
6.447841
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.9894547
LogD (pH = 7.4)
4.251968
Log P
5.03421
Molar Refractivity
86.1871
Polarizability
32.814625
Polar Surface Area
24.72
Rotatable Bonds
2
Lipinski's Rule of Five
false
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