Molecule

ID:88534

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrN₅S
Molecular Mass
302.19408
Exact Mass
300.99967841
Charge
0
InChI
InChI=1S/C9H12BrN5S/c1-5-8(10)6(2)15(13-5)4-7-11-12-9(16)14(7)3/h4H2,1-3H3,(H,12,16)
InChIKey
BUNGVTBCAWLRSV-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1Br)C)Cc1nnc(n1C)S
Isomeric Smiles
n1c(c(c(n1Cc1nnc(n1C)S)C)Br)C
Calculated Properties
JChem
Acid pKa
7.219287
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2119625
LogD (pH = 7.4)
0.8439065
Log P
1.2206411
Molar Refractivity
81.8158
Polarizability
25.718441
Polar Surface Area
48.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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