Molecule

ID:108846

General Information
Structure
MolImage
Molecular Formula
C₃₀H₃₁ClN₆
Molecular Mass
511.06034
Exact Mass
510.2298727
Charge
0
InChI
InChI=1S/C30H31N6.ClH/c1-5-35(6-2)26-17-19-28-30(21-26)36(25-10-8-7-9-11-25)29-20-23(14-18-27(29)31-28)33-32-22-12-15-24(16-13-22)34(3)4;/h7-21H,5-6H2,1-4H3;1H/q+1;/p-1
InChIKey
XXACTDWGHQXLGW-UHFFFAOYSA-M
Canonic Smiles
CCN(c1ccc2c(c1)[n+](c1ccccc1)c1c(n2)ccc(c1)/N=N/c1ccc(cc1)N(C)C)CC.[Cl-]
Isomeric Smiles
[Cl-].CCN(CC)c1cc2[n+](c3ccccc3)c3c(ccc(c3)/N=N/c3ccc(cc3)N(C)C)nc2cc1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
4.7735314
LogD (pH = 7.4)
4.779212
Log P
4.779285
Molar Refractivity
162.5813
Polarizability
58.78382
Polar Surface Area
47.97
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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