Molecule

ID:80231

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂BrN₃O₂S
Molecular Mass
354.22228
Exact Mass
352.98335964
Charge
0
InChI
InChI=1S/C13H11N3O2S.BrH/c14-13-15-7-8(19-13)5-6-16-11(17)9-3-1-2-4-10(9)12(16)18;/h1-4,7H,5-6H2,(H2,14,15);1H
InChIKey
AGYYWZRKIJDSAW-UHFFFAOYSA-N
Canonic Smiles
O=C1N(CCc2cnc(s2)N)C(=O)c2c1cccc2.Br
Isomeric Smiles
N1(C(=O)c2ccccc2C1=O)CCc1cnc(s1)N.Br
Calculated Properties
JChem
Acid pKa
16.722288
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4957712
LogD (pH = 7.4)
1.5756485
Log P
1.5767897
Molar Refractivity
72.8557
Polarizability
26.3842
Polar Surface Area
76.29
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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