Molecule

ID:51330

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉BrN₂S
Molecular Mass
281.17156
Exact Mass
279.9669813
Charge
0
InChI
InChI=1S/C11H9BrN2S/c12-8-1-4-10(5-2-8)15-11-6-3-9(13)7-14-11/h1-7H,13H2
InChIKey
MNYGSKVEMMXWKI-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)Sc1ccc(cn1)N
Isomeric Smiles
n1c(Sc2ccc(Br)cc2)ccc(c1)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4768212
LogD (pH = 7.4)
3.4785845
Log P
3.478607
Molar Refractivity
69.2219
Polarizability
25.932331
Polar Surface Area
38.91
Rotatable Bonds
2
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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