Molecule

ID:104147

General Information
Structure
Molecular Formula
C₂₁H₂₆Cl₂N₈
Molecular Mass
461.39074
Exact Mass
460.16574823
Charge
0
InChI
InChI=1S/C21H24N8.2ClH/c1-11-4-5-14(26-28-20-6-12(2)15(22)9-17(20)24)8-19(11)27-29-21-7-13(3)16(23)10-18(21)25;;/h4-10H,22-25H2,1-3H3;2*1H
InChIKey
WLKAMFOFXYCYDK-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1/N=N/c1cc(C)c(cc1N)N)/N=N/c1cc(C)c(cc1N)N.Cl.Cl
Isomeric Smiles
Cl.Cl.Cc1ccc(cc1/N=N/c1c(N)cc(N)c(C)c1)/N=N/c1cc(C)c(N)cc1N
Calculated Properties
JChem
Acid pKa
18.830154
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
5.0049033
LogD (pH = 7.4)
5.0095344
Log P
5.0095935
Molar Refractivity
128.6212
Polarizability
42.651714
Polar Surface Area
153.52
Rotatable Bonds
4
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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