Molecule

ID:71165

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₄N₂O₃S₂
Molecular Mass
394.46676
Exact Mass
394.04458432
Charge
0
InChI
InChI=1S/C20H14N2O3S2/c1-25-13-7-8-16-14(9-13)15(11-21-16)17(23)10-18-19(24)22(20(26)27-18)12-5-3-2-4-6-12/h2-11,21H,1H3/b18-10+
InChIKey
UDMCBNVBLYTYJC-VCHYOVAHSA-N
Canonic Smiles
COc1ccc2c(c1)c(c[nH]2)C(=O)/C=C\1/SC(=S)N(C1=O)c1ccccc1
Isomeric Smiles
S1C(=S)N(C(=O)/C/1=C\C(=O)c1c[nH]c2c1cc(cc2)OC)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.2697735
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.139792
LogD (pH = 7.4)
4.1397867
Log P
4.1397924
Molar Refractivity
111.8001
Polarizability
43.700382
Polar Surface Area
62.4
Rotatable Bonds
4
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