Molecule

ID:2790

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁NS
Molecular Mass
141.23394
Exact Mass
141.06122036
Charge
0
InChI
InChI=1S/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3/t6-/m1/s1
InChIKey
MHJSWOZJMPIGJQ-ZCFIWIBFSA-N
Canonic Smiles
CC[C@H](c1nccs1)C
Isomeric Smiles
CC[C@@H](C)c1nccs1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.440445
LogD (pH = 7.4)
2.4431593
Log P
2.4431942
Molar Refractivity
39.5095
Polarizability
15.383669
Polar Surface Area
12.89
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.06
LOG S
-2.33
Solubility (Water)
6.67e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation