Molecule

ID:64894

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrN₃
Molecular Mass
212.04664
Exact Mass
210.97450921
Charge
0
InChI
InChI=1S/C7H6BrN3/c8-5-3-6(9)7-10-1-2-11(7)4-5/h1-4H,9H2
InChIKey
NBHRWSCVWCCKDN-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(N)c2n(c1)ccn2
Isomeric Smiles
c1(cc(cn2c1ncc2)Br)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.22381543
LogD (pH = 7.4)
0.5914333
Log P
0.6993761
Molar Refractivity
48.2596
Polarizability
17.2983
Polar Surface Area
43.32
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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