Molecule

ID:71161

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₃N₃O₃S₂
Molecular Mass
419.47622
Exact Mass
419.03983329
Charge
0
InChI
InChI=1S/C21H13N3O3S2/c1-27-14-6-7-17-15(8-14)16(11-23-17)18(25)9-19-20(26)24(21(28)29-19)13-4-2-12(10-22)3-5-13/h2-9,11,23H,1H3/b19-9+
InChIKey
XPZXPCRHPKKDPF-DJKKODMXSA-N
Canonic Smiles
COc1ccc2c(c1)c(c[nH]2)C(=O)/C=C\1/SC(=S)N(C1=O)c1ccc(cc1)C#N
Isomeric Smiles
S1C(=S)N(C(=O)/C/1=C\C(=O)c1c[nH]c2c1cc(cc2)OC)c1ccc(cc1)C#N
Calculated Properties
JChem
Acid pKa
12.268823
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.9958885
LogD (pH = 7.4)
3.995883
Log P
3.9958885
Molar Refractivity
117.5217
Polarizability
45.52052
Polar Surface Area
86.19
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