Molecule

ID:37819

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄N₄OS
Molecular Mass
310.37356
Exact Mass
310.08883209
Charge
0
InChI
InChI=1S/C16H14N4OS/c1-10-2-8-13(9-3-10)18-14(21)16-20-19-15(22-16)11-4-6-12(17)7-5-11/h2-9H,17H2,1H3,(H,18,21)
InChIKey
WTGFBSLIPZFYSB-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)NC(=O)c1nnc(s1)c1ccc(cc1)N
Isomeric Smiles
s1c(nnc1C(=O)Nc1ccc(cc1)C)c1ccc(cc1)N
Calculated Properties
JChem
Acid pKa
9.92692
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.9265904
LogD (pH = 7.4)
2.925758
Log P
2.9269872
Molar Refractivity
101.2431
Polarizability
33.05484
Polar Surface Area
80.9
Rotatable Bonds
3
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