Molecule

ID:126966

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈Br₂N₄O₂
Molecular Mass
470.15842
Exact Mass
467.97964984
Charge
0
InChI
InChI=1S/C17H18Br2N4O2/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23)
InChIKey
GMJFVGRUYJHMCO-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ccc1OCCCOc1ccc(cc1Br)C(=N)N)C(=N)N
Isomeric Smiles
Brc1cc(ccc1OCCCOc1ccc(C(=N)N)cc1Br)C(=N)N
Calculated Properties
JChem
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-1.9326708
LogD (pH = 7.4)
-1.9155384
Log P
2.898026
Molar Refractivity
126.5294
Polarizability
39.894257
Polar Surface Area
118.2
Rotatable Bonds
8
Lipinski's Rule of Five
true
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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