Molecule

ID:116284

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅N₃S
Molecular Mass
269.3647
Exact Mass
269.0986685
Charge
0
InChI
InChI=1S/C15H15N3S/c1-10-6-7-11(2)14-13(10)18-15(19-14)17-9-12-5-3-4-8-16-12/h3-8H,9H2,1-2H3,(H,17,18)
InChIKey
LUNOUCHVDJBTKS-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c2c1sc(n2)NCc1ccccn1)C
Isomeric Smiles
n1c(sc2c1c(ccc2C)C)NCc1ncccc1
Calculated Properties
JChem
Acid pKa
14.542974
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8665967
LogD (pH = 7.4)
3.885371
Log P
3.8856153
Molar Refractivity
78.8117
Polarizability
30.822042
Polar Surface Area
37.81
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