Molecule

ID:28031

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂BrN₃OS
Molecular Mass
314.20148
Exact Mass
312.98844502
Charge
0
InChI
InChI=1S/C11H12BrN3OS/c1-7(10-13-14-11(17)15(10)2)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,14,17)
InChIKey
GIPWVQQLTAHSQT-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)OC(c1nnc(n1C)S)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1ccc(Br)cc1)C)C
Calculated Properties
JChem
Acid pKa
7.230938
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8652298
LogD (pH = 7.4)
2.5025873
Log P
2.8729424
Molar Refractivity
74.1283
Polarizability
27.875584
Polar Surface Area
39.94
Rotatable Bonds
3
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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