Molecule

ID:90583

General Information
Structure
Molecular Formula
C₇H₁₀BrClN₂
Molecular Mass
237.5247
Exact Mass
235.97158801
Charge
0
InChI
InChI=1S/C7H9BrN2.ClH/c1-5-2-6(8)4-10-7(5)3-9;/h2,4H,3,9H2,1H3;1H
InChIKey
QNMYNZFJYJEBGB-UHFFFAOYSA-N
Canonic Smiles
NCc1ncc(cc1C)Br.Cl
Isomeric Smiles
n1c(c(cc(c1)Br)C)CN.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.4752729
LogD (pH = 7.4)
0.1086612
Log P
1.2449877
Molar Refractivity
44.5163
Polarizability
17.351843
Polar Surface Area
38.91
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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