Molecule

ID:2284

General Information
Structure
Molecular Formula
C₃₃H₄₂Cl₂N₈O₄
Molecular Mass
685.64378
Exact Mass
684.27060722
Charge
0
InChI
InChI=1S/C33H42Cl2N8O4/c1-19(2)15-26(40-33(36)37)32(46)38-17-29(45)43-13-11-22(12-14-43)27-16-25(41-42(27)4)24-9-10-28(31(35)30(24)34)47-18-21-5-7-23(8-6-21)39-20(3)44/h5-10,16,19,22,26H,11-15,17-18H2,1-4H3,(H,38,46)(H,39,44)(H4,36,37,40)/t26-/m1/s1
InChIKey
VCXMTWSYQSVWRK-AREMUKBSSA-N
Canonic Smiles
CC(C[C@H](C(=O)NCC(=O)N1CCC(CC1)c1cc(nn1C)c1ccc(c(c1Cl)Cl)OCc1ccc(cc1)NC(=O)C)N=C(N)N)C
Isomeric Smiles
CC(C)C[C@@H](N=C(N)N)C(=O)NCC(=O)N1CCC(CC1)c1cc(nn1C)c1c(Cl)c(Cl)c(OCc2ccc(NC(=O)C)cc2)cc1
Calculated Properties
JChem
Acid pKa
12.8016
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
0.9949724
LogD (pH = 7.4)
1.0602129
Log P
3.409595
Molar Refractivity
194.9679
Polarizability
71.140045
Polar Surface Area
169.96
Rotatable Bonds
12
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.72
LOG S
-5.05
Solubility (Water)
6.16e-03 g/l
Data Source
Names and Identifiers
Registration numbers
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
References
Bioactivity
Navigation