Molecule

ID:30169

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂S
Molecular Mass
248.30088
Exact Mass
248.06194863
Charge
0
InChI
InChI=1S/C12H12N2O2S/c1-8-3-2-4-9(5-8)13-12-14-10(7-17-12)6-11(15)16/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)
InChIKey
HHUZFLGLWQOCPN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)Nc1cccc(c1)C
Isomeric Smiles
c1(nc(CC(=O)O)cs1)Nc1cc(ccc1)C
Calculated Properties
JChem
Acid pKa
4.284613
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.9444277
LogD (pH = 7.4)
0.24229845
Log P
2.9859767
Molar Refractivity
65.2027
Polarizability
24.821505
Polar Surface Area
62.22
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