Molecule

ID:116252

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅N₃S
Molecular Mass
269.3647
Exact Mass
269.0986685
Charge
0
InChI
InChI=1S/C15H15N3S/c1-10-6-13-14(7-11(10)2)19-15(18-13)17-9-12-4-3-5-16-8-12/h3-8H,9H2,1-2H3,(H,17,18)
InChIKey
YHUMVIIRTINZFO-UHFFFAOYSA-N
Canonic Smiles
Cc1cc2sc(nc2cc1C)NCc1cccnc1
Isomeric Smiles
c1(nc2c(s1)cc(c(c2)C)C)NCc1cnccc1
Calculated Properties
JChem
Acid pKa
14.541898
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7199743
LogD (pH = 7.4)
3.802981
Log P
3.8041434
Molar Refractivity
79.3339
Polarizability
30.818768
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