Molecule

ID:17614

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁BrN₂
Molecular Mass
203.07964
Exact Mass
202.01056036
Charge
0
InChI
InChI=1S/C7H11BrN2/c1-5-7(3-4-8)6(2)10-9-5/h3-4H2,1-2H3,(H,9,10)
InChIKey
HGGLMDBNLJUEKA-UHFFFAOYSA-N
Canonic Smiles
BrCCc1c(C)n[nH]c1C
Isomeric Smiles
c1(c(n[nH]c1C)C)CCBr
Calculated Properties
JChem
Acid pKa
16.314344
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.6660651
LogD (pH = 7.4)
1.6697131
Log P
1.6697599
Molar Refractivity
47.092
Polarizability
17.023598
Polar Surface Area
28.68
Rotatable Bonds
2
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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