Molecule

ID:13589

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁NOS
Molecular Mass
157.23334
Exact Mass
157.05613498
Charge
0
InChI
InChI=1S/C7H11NOS/c9-4-3-8-6-7-2-1-5-10-7/h1-2,5,8-9H,3-4,6H2
InChIKey
LVERIHWIAUFVNE-UHFFFAOYSA-N
Canonic Smiles
OCCNCc1cccs1
Isomeric Smiles
c1cc(sc1)CNCCO
Calculated Properties
JChem
Acid pKa
15.601582
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.1824658
LogD (pH = 7.4)
-0.59326345
Log P
0.754374
Molar Refractivity
42.4882
Polarizability
16.651548
Polar Surface Area
32.26
Rotatable Bonds
4
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