Molecule
ID:65434
General Information
Molecular Formula
C₆H₉BrN₄S
Molecular Mass
249.13146
Exact Mass
247.97312931
Charge
0
InChI
InChI=1S/C6H9BrN4S/c7-5-9-10-6(12-5)11-3-1-8-2-4-11/h8H,1-4H2
InChIKey
CTWJVUVCUIESTM-UHFFFAOYSA-N
Canonic Smiles
Brc1nnc(s1)N1CCNCC1
Isomeric Smiles
c1(sc(nn1)Br)N1CCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.7954928
LogD (pH = 7.4)
-0.15339549
Log P
1.0687245
Molar Refractivity
53.6713
Polarizability
19.679249
Polar Surface Area
41.05
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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