Molecule
ID:78719
General Information
Molecular Formula
C₂₂H₂₈N₂O₂S₂
Molecular Mass
416.59992
Exact Mass
416.15922015
Charge
0
InChI
InChI=1S/C22H28N2O2S2/c1-13-7-15(3)21(16(4)8-13)23-19(25)11-27-28-12-20(26)24-22-17(5)9-14(2)10-18(22)6/h7-10H,11-12H2,1-6H3,(H,23,25)(H,24,26)
InChIKey
DFJFWMYMTWBKRA-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1c(C)cc(cc1C)C)CSSCC(=O)Nc1c(C)cc(cc1C)C
Isomeric Smiles
N(c1c(cc(cc1C)C)C)C(=O)CSSCC(=O)Nc1c(cc(cc1C)C)C
Calculated Properties
JChem
Acid pKa
14.028175
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
6.100409
LogD (pH = 7.4)
6.100409
Log P
6.100409
Molar Refractivity
125.9514
Polarizability
46.442932
Polar Surface Area
58.2
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
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
Loading...
Bioactivity
Loading...