Molecule

ID:57961

General Information
Structure
MolImage
Molecular Formula
C₉H₄BrClN₄S
Molecular Mass
315.57686
Exact Mass
313.90285683
Charge
0
InChI
InChI=1S/C9H4BrClN4S/c10-5-1-2-7(11)6(3-5)8-14-15-4-12-13-9(15)16-8/h1-4H
InChIKey
AONDVWKQROMQCC-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)c1nn2c(s1)nnc2)Cl
Isomeric Smiles
c1nnc2n1nc(s2)c1c(ccc(c1)Br)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.8738992
LogD (pH = 7.4)
2.8739
Log P
2.8739
Molar Refractivity
99.3545
Polarizability
25.395458
Polar Surface Area
43.08
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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