Molecule

ID:10905

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃S
Molecular Mass
264.30028
Exact Mass
264.05686325
Charge
0
InChI
InChI=1S/C12H12N2O3S/c15-10(14-12-13-3-4-18-12)8-6-1-2-7(5-6)9(8)11(16)17/h1-4,6-9H,5H2,(H,16,17)(H,13,14,15)
InChIKey
SUGSIWBFIBIQDM-UHFFFAOYSA-N
Canonic Smiles
O=C(C1C2C=CC(C1C(=O)O)C2)Nc1nccs1
Isomeric Smiles
C(=O)(Nc1nccs1)C1C2C=CC(C1C(=O)O)C2
Calculated Properties
JChem
Acid pKa
4.0520296
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.26565695
LogD (pH = 7.4)
-1.9346678
Log P
1.1940677
Molar Refractivity
66.8554
Polarizability
24.821417
Polar Surface Area
79.29
Rotatable Bonds
3
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