Molecule

ID:36676

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrN₄S
Molecular Mass
285.16356
Exact Mass
283.97312931
Charge
0
InChI
InChI=1S/C9H9BrN4S/c10-6-3-1-2-5(4-6)7-12-8(11)14-9(15)13-7/h1-4,7H,(H4,11,12,13,14,15)
InChIKey
YJKXNFRJJJPTSL-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)C1NC(=NC(=N1)N)S
Isomeric Smiles
N1=C(N=C(NC1c1cc(Br)ccc1)S)N
Calculated Properties
JChem
Acid pKa
2.1631732
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.155762
LogD (pH = 7.4)
3.1559598
Log P
3.155961
Molar Refractivity
65.0105
Polarizability
24.765898
Polar Surface Area
62.77
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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