Molecule

ID:40569

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrN₃S
Molecular Mass
256.12234
Exact Mass
254.94658021
Charge
0
InChI
InChI=1S/C8H6BrN3S/c9-7-2-1-6(13-7)5-3-4-11-8(10)12-5/h1-4H,(H2,10,11,12)
InChIKey
KXVXIEVIIDZAHN-UHFFFAOYSA-N
Canonic Smiles
Nc1nccc(n1)c1ccc(s1)Br
Isomeric Smiles
c1(sc(cc1)Br)c1nc(ncc1)N
Calculated Properties
JChem
Acid pKa
16.396729
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6421115
LogD (pH = 7.4)
2.6445367
Log P
2.644568
Molar Refractivity
55.8055
Polarizability
22.136131
Polar Surface Area
51.8
Rotatable Bonds
1
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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