Molecule

ID:65899

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂BrClN₄O
Molecular Mass
343.60688
Exact Mass
341.9883007
Charge
0
InChI
InChI=1S/C12H12BrClN4O/c13-7-8-1-2-9-10(15-8)16-12(14)17-11(9)18-3-5-19-6-4-18/h1-2H,3-7H2
InChIKey
QWKYGOMPVPPFDV-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccc2c(n1)nc(nc2N1CCOCC1)Cl
Isomeric Smiles
c1c(nc2c(c1)c(nc(n2)Cl)N1CCOCC1)CBr
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.779155
LogD (pH = 7.4)
2.7791553
Log P
2.7791553
Molar Refractivity
79.8598
Polarizability
29.609255
Polar Surface Area
51.14
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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