Molecule

ID:61931

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉Br₂N₃O₂
Molecular Mass
421.12756
Exact Mass
418.98440086
Charge
0
InChI
InChI=1S/C14H19Br2N3O2/c1-14(2,3)21-13(20)19-6-4-18(5-7-19)12-11(16)8-10(15)9-17-12/h8-9H,4-7H2,1-3H3
InChIKey
NZRLOFXPVBYRCJ-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)Br)N1CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(N1CCN(c2ncc(cc2Br)Br)CC1)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.7414742
LogD (pH = 7.4)
3.7428274
Log P
3.7428448
Molar Refractivity
89.6393
Polarizability
34.170746
Polar Surface Area
45.67
Rotatable Bonds
3
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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