Molecule

ID:33837

General Information
Structure
MolImage
Molecular Formula
C₇H₈BrN₃
Molecular Mass
214.06252
Exact Mass
212.99015927
Charge
0
InChI
InChI=1S/C7H8BrN3/c1-5-7(8)6(2)11(10-5)4-3-9/h4H2,1-2H3
InChIKey
QQTALTIGHKIMSM-UHFFFAOYSA-N
Canonic Smiles
N#CCn1nc(c(c1C)Br)C
Isomeric Smiles
n1(nc(c(c1C)Br)C)CC#N
Calculated Properties
JChem
Acid pKa
11.728315
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.0361519
LogD (pH = 7.4)
1.0366946
Log P
1.0367222
Molar Refractivity
57.3893
Polarizability
17.131598
Polar Surface Area
41.61
Rotatable Bonds
1
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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