Molecule

ID:114274

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃S
Molecular Mass
229.30084
Exact Mass
229.06736837
Charge
0
InChI
InChI=1S/C12H11N3S/c1-8-4-5-15-10(7-8)14-11(12(15)13)9-3-2-6-16-9/h2-7H,13H2,1H3
InChIKey
RWCXUFFPULHMEE-UHFFFAOYSA-N
Canonic Smiles
Cc1ccn2c(c1)nc(c2N)c1cccs1
Isomeric Smiles
c1(nc2n(c1N)ccc(c2)C)c1sccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2234216
LogD (pH = 7.4)
2.250584
Log P
2.3435595
Molar Refractivity
66.5854
Polarizability
25.802729
Polar Surface Area
43.32
Rotatable Bonds
1
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