Molecule

ID:25197

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₂O₂S
Molecular Mass
258.2957
Exact Mass
258.04629857
Charge
0
InChI
InChI=1S/C13H10N2O2S/c16-13(17)10-1-3-11(4-2-10)15-12(18)9-5-7-14-8-6-9/h1-8H,(H,15,18)(H,16,17)
InChIKey
NAIGUZULXRTVFJ-UHFFFAOYSA-N
Canonic Smiles
S=C(c1ccncc1)Nc1ccc(cc1)C(=O)O
Isomeric Smiles
C(=S)(Nc1ccc(C(=O)O)cc1)c1ccncc1
Calculated Properties
JChem
Acid pKa
4.253565
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0700536
LogD (pH = 7.4)
-0.6411382
Log P
2.1020172
Molar Refractivity
74.6817
Polarizability
27.739525
Polar Surface Area
62.22
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