Molecule

ID:89129

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrN₃
Molecular Mass
210.03076
Exact Mass
208.95885914
Charge
0
InChI
InChI=1S/C7H4BrN3/c8-7-6-5(1-2-11-7)9-3-4-10-6/h1-4H
InChIKey
DTMRVXGSWHHFQM-UHFFFAOYSA-N
Canonic Smiles
Brc1nccc2c1nccn2
Isomeric Smiles
n1c2c(ncc1)c(ncc2)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.0554585
LogD (pH = 7.4)
1.0556778
Log P
1.0556806
Molar Refractivity
43.7585
Polarizability
17.991365
Polar Surface Area
38.67
Rotatable Bonds
0
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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