Molecule

ID:105566

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₈Cl₂N₁₀O₄
Molecular Mass
625.55052
Exact Mass
624.24545511
Charge
0
InChI
InChI=1S/C22H30Cl2N10.2C2H4O2/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*1-2(3)4/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1H3,(H,3,4)
InChIKey
WDRFFJWBUDTUCA-UHFFFAOYSA-N
Canonic Smiles
N=C(NC(=N)Nc1ccc(cc1)Cl)NCCCCCCNC(=N)NC(=N)Nc1ccc(cc1)Cl.CC(=O)O.CC(=O)O
Isomeric Smiles
CC(=O)O.CC(=O)O.Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1
Calculated Properties
JChem
H Acceptors
10
H Donor
10
LogD (pH = 5.5)
-4.561288
LogD (pH = 7.4)
-1.3018613
Log P
4.5103693
Molar Refractivity
181.7146
Polarizability
51.81197
Polar Surface Area
167.58
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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