Molecule

ID:36739

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁N₃O₃S
Molecular Mass
325.34184
Exact Mass
325.05211223
Charge
0
InChI
InChI=1S/C16H11N3O3S/c20-15-13(10-11-6-4-5-9-14(11)19(21)22)17-16(23)18(15)12-7-2-1-3-8-12/h1-10H,(H,17,23)/b13-10+
InChIKey
RMQHWICCDUVBFF-JLHYYAGUSA-N
Canonic Smiles
SC1=N/C(=C/c2ccccc2[N+](=O)[O-])/C(=O)N1c1ccccc1
Isomeric Smiles
N1(C(=N/C(=C/c2c([N+](=O)[O-])cccc2)/C1=O)S)c1ccccc1
Calculated Properties
JChem
Acid pKa
5.899562
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.6988516
LogD (pH = 7.4)
2.8338354
Log P
3.8322399
Molar Refractivity
90.3752
Polarizability
33.270348
Polar Surface Area
78.49
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