Molecule
ID:111021
General Information
Molecular Formula
C₃₂H₁₆ClInN₈
Molecular Mass
662.79404
Exact Mass
662.02252323
Charge
0
InChI
InChI=1S/C32H16N8.ClH.In/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;/h1-16H;1H;/q-2;;+3/p-1
InChIKey
AHXBXWOHQZBGFT-UHFFFAOYSA-M
Canonic Smiles
Cl[In]1n2c3N=C4N=C(N=c5n1c(=NC1=NC(=Nc2c2c3cccc2)c2c1cccc2)c1c5cccc1)c1c4cccc1
Isomeric Smiles
Cl[In]1n2c3=NC4=NC(=Nc5c6ccccc6c(N=C6N=C(N=c2c2c3cccc2)c2ccccc62)n15)c1ccccc41
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
7.3472996
LogD (pH = 7.4)
7.3473
Log P
7.3473
Molar Refractivity
163.0891
Polarizability
67.89679
Polar Surface Area
87.2
Rotatable Bonds
0
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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