Molecule

ID:9667

General Information
Structure
MolImage
Molecular Formula
C₇H₇FN₂S
Molecular Mass
170.2072832
Exact Mass
170.03139745
Charge
0
InChI
InChI=1S/C7H7FN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)
InChIKey
BRWKXKNZRVALNZ-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1ccc(cc1)F
Isomeric Smiles
C(=S)(Nc1ccc(F)cc1)N
Calculated Properties
JChem
Acid pKa
9.515215
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
1.9099424
LogD (pH = 7.4)
1.90683
Log P
1.9099822
Molar Refractivity
47.805
Polarizability
17.525263
Polar Surface Area
38.05
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
References
Bioactivity
Navigation