Molecule

ID:87182

General Information
Structure
MolImage
Molecular Formula
C₉H₄BrN₃S
Molecular Mass
266.11716
Exact Mass
264.93093014
Charge
0
InChI
InChI=1S/C9H4BrN3S/c10-8-6(13-5-14)1-2-7-9(8)12-4-3-11-7/h1-4H
InChIKey
CRNMXQMOFAYYEX-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc2c(c1Br)nccn2
Isomeric Smiles
n1ccnc2c(c(ccc12)N=C=S)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.0896502
LogD (pH = 7.4)
3.089656
Log P
3.089656
Molar Refractivity
62.1361
Polarizability
24.466166
Polar Surface Area
38.14
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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