Molecule

ID:102580

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆BrN₅S
Molecular Mass
414.32214
Exact Mass
413.03097854
Charge
0
InChI
InChI=1S/C18H16N5S.BrH/c1-13-14(2)24-18(19-13)23-21-17(15-9-5-3-6-10-15)20-22(23)16-11-7-4-8-12-16;/h3-12H,1-2H3;1H/q+1;/p-1
InChIKey
AZKSAVLVSZKNRD-UHFFFAOYSA-M
Canonic Smiles
Cc1sc(nc1C)[n+]1nc(nn1c1ccccc1)c1ccccc1.[Br-]
Isomeric Smiles
[Br-].Cc1c(C)nc(s1)[n+]1nc(nn1c1ccccc1)c1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
2.74
LogD (pH = 5.5)
2.74
Log P
2.74
Rotatable Bonds
3
H Donor
0
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
-3.62
Polar Surface Area
47.48
Polarizability
36.61
Molar Refractivity
128.63
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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