Molecule

ID:77300

General Information
Structure
MolImage
Molecular Formula
C₉H₉NOS
Molecular Mass
179.23886
Exact Mass
179.04048491
Charge
0
InChI
InChI=1S/C9H9NOS/c12-9-10-8(6-11-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,12)/t8-/m0/s1
InChIKey
LVIJIGQKFDZTNC-QMMMGPOBSA-N
Canonic Smiles
S=C1OC[C@H](N1)c1ccccc1
Isomeric Smiles
N1C(=S)OC[C@H]1c1ccccc1
Calculated Properties
JChem
Acid pKa
8.587312
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
2.314949
LogD (pH = 7.4)
2.2911336
Log P
2.3152637
Molar Refractivity
51.2909
Polarizability
20.409678
Polar Surface Area
21.26
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