Molecule

ID:35237

General Information
Structure
Molecular Formula
C₁₅H₁₄BrN₃O
Molecular Mass
332.19516
Exact Mass
331.03202408
Charge
0
InChI
InChI=1S/C15H14BrN3O/c1-2-20-15-8-7-11(10-16)9-14(15)19-17-12-5-3-4-6-13(12)18-19/h3-9H,2,10H2,1H3
InChIKey
KHBMLZOQYQBPOT-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1n1nc2c(n1)cccc2)CBr
Isomeric Smiles
n1(nc2c(n1)cccc2)c1c(ccc(c1)CBr)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.7678998
LogD (pH = 7.4)
3.7679
Log P
3.7679
Molar Refractivity
93.436
Polarizability
32.804367
Polar Surface Area
39.94
Rotatable Bonds
4
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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