Molecule

ID:118862

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀BrN₃O
Molecular Mass
304.142
Exact Mass
303.00072396
Charge
0
InChI
InChI=1S/C13H10BrN3O/c14-8-4-5-10(18)9(7-8)12-13(15)17-6-2-1-3-11(17)16-12/h1-7,18H,15H2
InChIKey
RZISKWBAFQDDNE-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)c1nc2n(c1N)cccc2)O
Isomeric Smiles
c1(c(n2c(n1)cccc2)N)c1c(ccc(c1)Br)O
Calculated Properties
JChem
Acid pKa
8.3217945
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3125616
LogD (pH = 7.4)
2.2592556
Log P
2.2090077
Molar Refractivity
74.258
Polarizability
28.677774
Polar Surface Area
63.55
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
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Molecule Details
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References
Bioactivity
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