Molecule

ID:41832

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉NO₃S
Molecular Mass
247.26976
Exact Mass
247.03031415
Charge
0
InChI
InChI=1S/C12H9NO3S/c14-11(8-4-2-1-3-5-8)13-9-6-7-17-10(9)12(15)16/h1-7H,(H,13,14)(H,15,16)
InChIKey
AEBWJNJRYSGZCZ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)Nc1ccsc1C(=O)O
Isomeric Smiles
c1(c(NC(=O)c2ccccc2)ccs1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5567749
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3485839
LogD (pH = 7.4)
-0.07258377
Log P
3.285595
Molar Refractivity
65.7376
Polarizability
23.990347
Polar Surface Area
66.4
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