Molecule

ID:90469

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀BrClN₂
Molecular Mass
237.5247
Exact Mass
235.97158801
Charge
0
InChI
InChI=1S/C7H9BrN2.ClH/c1-5-2-6(3-9)10-4-7(5)8;/h2,4H,3,9H2,1H3;1H
InChIKey
YTZPXCLHJPBUQO-UHFFFAOYSA-N
Canonic Smiles
NCc1ncc(c(c1)C)Br.Cl
Isomeric Smiles
n1c(cc(c(c1)Br)C)CN.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.4805052
LogD (pH = 7.4)
0.09929438
Log P
1.2449877
Molar Refractivity
44.5163
Polarizability
17.35128
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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