Molecule

ID:116686

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂S
Molecular Mass
182.28586
Exact Mass
182.08776946
Charge
0
InChI
InChI=1S/C9H14N2S/c12-9-10-6-7-11(9)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,10,12)
InChIKey
OUOCKULYVNFTIL-UHFFFAOYSA-N
Canonic Smiles
Sc1nccn1C1CCCCC1
Isomeric Smiles
c1(n(ccn1)C1CCCCC1)S
Calculated Properties
JChem
Acid pKa
8.251722
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.4333928
LogD (pH = 7.4)
2.59638
Log P
2.6551795
Molar Refractivity
52.4068
Polarizability
20.442604
Polar Surface Area
17.82
Rotatable Bonds
1
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