Molecule

ID:756

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₀Cl₂N₁₀
Molecular Mass
505.4466
Exact Mass
504.20319637
Charge
0
InChI
InChI=1S/C22H30Cl2N10/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/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
InChIKey
GHXZTYHSJHQHIJ-UHFFFAOYSA-N
Canonic Smiles
N=C(NC(=N)Nc1ccc(cc1)Cl)NCCCCCCNC(=N)NC(=N)Nc1ccc(cc1)Cl
Isomeric Smiles
c1(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(cc2)Cl)ccc(cc1)Cl
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
ALOGPS 2.1
Log P
2.71
LOG S
-4.29
Solubility (Water)
2.61e-02 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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