Molecule

ID:68329

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂O₂S
Molecular Mass
182.19974
Exact Mass
182.01499844
Charge
0
InChI
InChI=1S/C7H6N2O2S/c1-4-5(6(10)11)12-7-8-2-3-9(4)7/h2-3H,1H3,(H,10,11)
InChIKey
AQIPOVXEAHMJOU-UHFFFAOYSA-N
Canonic Smiles
Cc1c(sc2n1ccn2)C(=O)O
Isomeric Smiles
s1c2n(c(c1C(=O)O)C)ccn2
Calculated Properties
JChem
Acid pKa
2.9798086
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.7845603
LogD (pH = 7.4)
-3.0387614
Log P
-0.795187
Molar Refractivity
55.7024
Polarizability
16.223522
Polar Surface Area
54.6
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
暂无数据
点击上传数据
References
Bioactivity
Navigation