Molecule
ID:44481
General Information
Molecular Formula
C₈H₇Br₂N₃
Molecular Mass
304.96928
Exact Mass
302.90067124
Charge
0
InChI
InChI=1S/C8H7Br2N3/c9-4-1-2-6-5(3-4)7(10)8(12-6)13-11/h1-3,12-13H,11H2
InChIKey
YZSADBGSTWXKQZ-UHFFFAOYSA-N
Canonic Smiles
NNc1[nH]c2c(c1Br)cc(cc2)Br
Isomeric Smiles
c1(c(c2c([nH]1)ccc(c2)Br)Br)NN
Calculated Properties
JChem
Acid pKa
14.453209
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
2.9978313
LogD (pH = 7.4)
3.0891488
Log P
3.0904467
Molar Refractivity
61.3501
Polarizability
23.77168
Polar Surface Area
53.84
Rotatable Bonds
1
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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