Molecule

ID:90099

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇BrN₂OS
Molecular Mass
307.16578
Exact Mass
305.94624585
Charge
0
InChI
InChI=1S/C12H7BrN2OS/c13-9-4-1-3-8(7-9)11-14-15-12(16-11)10-5-2-6-17-10/h1-7H
InChIKey
JVUJDTWUKFHVDP-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)c1nnc(o1)c1cccs1
Isomeric Smiles
o1c(nnc1c1cccc(c1)Br)c1cccs1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.5501268
LogD (pH = 7.4)
3.5501268
Log P
3.5501268
Molar Refractivity
91.6995
Polarizability
27.448915
Polar Surface Area
38.92
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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