Molecule

ID:64847

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrN₂
Molecular Mass
211.05858
Exact Mass
209.97926023
Charge
0
InChI
InChI=1S/C8H7BrN2/c1-5-2-8-6(3-7(5)9)4-10-11-8/h2-4H,1H3,(H,10,11)
InChIKey
UTDBMGRTYFPTEC-UHFFFAOYSA-N
Canonic Smiles
Brc1cc2cn[nH]c2cc1C
Isomeric Smiles
c1(c(cc2[nH]ncc2c1)C)Br
Calculated Properties
JChem
Acid pKa
12.96031
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.57846
LogD (pH = 7.4)
2.5784802
Log P
2.5784817
Molar Refractivity
48.7371
Polarizability
19.113852
Polar Surface Area
28.68
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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