Molecule

ID:60310

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂BrN₃
Molecular Mass
266.13708
Exact Mass
265.0214594
Charge
0
InChI
InChI=1S/C11H12BrN3/c1-8-2-4-9(5-3-8)6-15-7-10(12)11(13)14-15/h2-5,7H,6H2,1H3,(H2,13,14)
InChIKey
WAMZSABHPPNJRM-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)Cn1cc(c(n1)N)Br
Isomeric Smiles
n1(cc(c(n1)N)Br)Cc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
19.002365
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.171927
LogD (pH = 7.4)
3.1732674
Log P
3.1732845
Molar Refractivity
77.2519
Polarizability
24.160824
Polar Surface Area
43.84
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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