Molecule
ID:88183
General Information
Molecular Formula
C₈H₇BrN₂
Molecular Mass
211.05858
Exact Mass
209.97926023
Charge
0
InChI
InChI=1S/C8H7BrN2/c1-5-2-6(9)3-8-7(5)4-10-11-8/h2-4H,1H3,(H,10,11)
InChIKey
OIVUHPTVQVCONM-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(C)c2c(c1)[nH]nc2
Isomeric Smiles
[nH]1c2cc(cc(c2cn1)C)Br
Calculated Properties
JChem
Acid pKa
13.56409
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5784435
LogD (pH = 7.4)
2.578481
Log P
2.5784817
Molar Refractivity
48.7371
Polarizability
19.113028
Polar Surface Area
28.68
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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