Molecule

ID:34618

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂BrClN₂
Molecular Mass
251.55128
Exact Mass
249.98723807
Charge
0
InChI
InChI=1S/C8H11BrN2.ClH/c1-11(2)8-4-3-6(9)5-7(8)10;/h3-5H,10H2,1-2H3;1H
InChIKey
KMZABQPSJBXZFX-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)N)N(C)C.Cl
Isomeric Smiles
c1(ccc(c(c1)N)N(C)C)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0009851
LogD (pH = 7.4)
2.020857
Log P
2.0211163
Molar Refractivity
52.8098
Polarizability
19.063131
Polar Surface Area
29.26
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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