Molecule

ID:114032

General Information
Structure
MolImage
Molecular Formula
C₈H₄BrN₃O
Molecular Mass
238.04086
Exact Mass
236.95377376
Charge
0
InChI
InChI=1S/C8H4BrN3O/c9-6-3-12-8-7(5(6)4-13)10-1-2-11-8/h1-4H
InChIKey
MDTOYQGPDAIDIU-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(Br)cnc2c1nccn2
Isomeric Smiles
c1(c2c(ncc1Br)nccn2)C=O
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.88766545
LogD (pH = 7.4)
0.88766545
Log P
0.88766545
Molar Refractivity
51.0731
Polarizability
19.296991
Polar Surface Area
55.74
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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