Molecule

ID:36637

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁N₃O₂S₂
Molecular Mass
317.38604
Exact Mass
317.02926861
Charge
0
InChI
InChI=1S/C14H11N3O2S2/c18-12(7-11-13(19)17-14(20)21-11)16-10-5-1-4-9-8(10)3-2-6-15-9/h1-6,11H,7H2,(H,16,18)(H,17,19,20)
InChIKey
DJMOOLRSLMJDNZ-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccc2c1cccn2)CC1SC(=NC1=O)S
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1c2c(nccc2)ccc1)S
Calculated Properties
JChem
Acid pKa
5.9838796
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.9803202
LogD (pH = 7.4)
1.1429403
Log P
2.0076008
Molar Refractivity
84.7162
Polarizability
33.60009
Polar Surface Area
71.42
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