Molecule

ID:116287

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅N₃S
Molecular Mass
269.3647
Exact Mass
269.0986685
Charge
0
InChI
InChI=1S/C15H15N3S/c1-10-6-7-13-14(11(10)2)18-15(19-13)17-9-12-5-3-4-8-16-12/h3-8H,9H2,1-2H3,(H,17,18)
InChIKey
ZPWKBTPUSCKGOK-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1C)nc(s2)NCc1ccccn1
Isomeric Smiles
n1c(sc2c1c(c(cc2)C)C)NCc1ncccc1
Calculated Properties
JChem
Acid pKa
14.244867
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8706167
LogD (pH = 7.4)
3.8854234
Log P
3.8856153
Molar Refractivity
78.8117
Polarizability
30.820833
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