Molecule

ID:76785

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O₂S
Molecular Mass
246.285
Exact Mass
246.04629857
Charge
0
InChI
InChI=1S/C12H10N2O2S/c13-9-6-10(14(15)16)8-12(7-9)17-11-4-2-1-3-5-11/h1-8H,13H2
InChIKey
JYUWIOFDMMGBQI-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(Sc2ccccc2)cc(c1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(cc(c1)Sc1ccccc1)N)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2729821
LogD (pH = 7.4)
3.2730527
Log P
3.2730534
Molar Refractivity
70.7672
Polarizability
25.95404
Polar Surface Area
71.84
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