Molecule

ID:37469

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄BrN₃O₂S
Molecular Mass
320.20606
Exact Mass
318.9990097
Charge
0
InChI
InChI=1S/C10H14BrN3O2S/c1-5-9(11)6(2)14(13-5)3-8-12-7(4-17-8)10(15)16/h7-8,12H,3-4H2,1-2H3,(H,15,16)
InChIKey
ZAYBVFKJMUWNCU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CSC(N1)Cn1nc(c(c1C)Br)C
Isomeric Smiles
n1(nc(c(c1C)Br)C)CC1SCC(N1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.0569432
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0736457
LogD (pH = 7.4)
-1.7205192
Log P
-1.0558004
Molar Refractivity
81.0152
Polarizability
27.15094
Polar Surface Area
67.15
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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