Molecule

ID:5771

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉Br₂N₅
Molecular Mass
395.05206
Exact Mass
392.92246931
Charge
0
InChI
InChI=1S/C13H9Br2N5/c14-8-2-1-3-9(15)10(8)7-4-6-5-18-13(17)20-12(6)19-11(7)16/h1-5H,(H4,16,17,18,19,20)
InChIKey
HGIPWJYTPOHUGK-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc2c(n1)nc(c(c2)c1c(Br)cccc1Br)N
Isomeric Smiles
Brc1cccc(Br)c1c1cc2cnc(nc2nc1N)N
Calculated Properties
JChem
Acid pKa
15.822467
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.2936976
LogD (pH = 7.4)
3.3320043
Log P
3.332517
Molar Refractivity
88.2585
Polarizability
33.28476
Polar Surface Area
90.71
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.02
LOG S
-4.09
Solubility (Water)
3.18e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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