Molecule

ID:26602

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂OS
Molecular Mass
222.30666
Exact Mass
222.08268408
Charge
0
InChI
InChI=1S/C11H14N2OS/c12-10-9(11(14)13-6-4-5-6)7-2-1-3-8(7)15-10/h6H,1-5,12H2,(H,13,14)
InChIKey
MYEHOGZQWBRXJZ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(N)sc2c1CCC2)NC1CC1
Isomeric Smiles
c1(c(sc2c1CCC2)N)C(=O)NC1CC1
Calculated Properties
JChem
Acid pKa
15.949653
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.4207618
LogD (pH = 7.4)
2.4207637
Log P
2.4207637
Molar Refractivity
61.0297
Polarizability
22.421497
Polar Surface Area
55.12
Rotatable Bonds
2
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