Molecule

ID:116719

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃N₃O₂S
Molecular Mass
311.35832
Exact Mass
311.07284767
Charge
0
InChI
InChI=1S/C16H13N3O2S/c1-11-5-7-13(8-6-11)18-15(10-17-16(18)22)12-3-2-4-14(9-12)19(20)21/h2-10H,1H3,(H,17,22)
InChIKey
TZQJHHAERQJUDV-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)n1c(S)ncc1c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
n1(c(cnc1S)c1cc([N+](=O)[O-])ccc1)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
7.7882867
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.066371
LogD (pH = 7.4)
3.981276
Log P
4.1261
Molar Refractivity
98.8691
Polarizability
35.052406
Polar Surface Area
63.64
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