Molecule

ID:90921

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrN₃
Molecular Mass
212.04664
Exact Mass
210.97450921
Charge
0
InChI
InChI=1S/C7H6BrN3/c1-5-4-11-3-2-9-7(11)6(8)10-5/h2-4H,1H3
InChIKey
ISUGJROMRCUXOH-UHFFFAOYSA-N
Canonic Smiles
Cc1cn2ccnc2c(n1)Br
Isomeric Smiles
n12cc(nc(c1ncc2)Br)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.49746862
LogD (pH = 7.4)
0.6451837
Log P
0.6475218
Molar Refractivity
46.836
Polarizability
17.124474
Polar Surface Area
30.19
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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