Molecule

ID:118214

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉N₃OS
Molecular Mass
277.38516
Exact Mass
277.12488324
Charge
0
InChI
InChI=1S/C14H19N3OS/c1-2-5-13-12(4-1)16-14(19-13)15-6-3-7-17-8-10-18-11-9-17/h1-2,4-5H,3,6-11H2,(H,15,16)
InChIKey
DHODYHOCFRJWNH-UHFFFAOYSA-N
Canonic Smiles
O1CCN(CC1)CCCNc1nc2c(s1)cccc2
Isomeric Smiles
c1(nc2c(s1)cccc2)NCCCN1CCOCC1
Calculated Properties
JChem
Acid pKa
15.638006
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.031885
LogD (pH = 7.4)
2.0715714
Log P
2.1306038
Molar Refractivity
78.7548
Polarizability
31.129072
Polar Surface Area
37.39
Rotatable Bonds
5
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