Molecule

ID:62601

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆Br₃N₃O
Molecular Mass
445.97624
Exact Mass
442.88434815
Charge
0
InChI
InChI=1S/C11H14BrN3O.2BrH/c1-8(16)15-4-2-9(3-5-15)10-6-14-11(12)7-13-10;;/h6-7,9H,2-5H2,1H3;2*1H
InChIKey
JTEVNDFXJDPNEH-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1CCC(CC1)c1ncc(nc1)Br.Br.Br
Isomeric Smiles
N1(C(=O)C)CCC(c2ncc(nc2)Br)CC1.Br.Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.35706505
LogD (pH = 7.4)
0.35706592
Log P
0.35706595
Molar Refractivity
64.7982
Polarizability
24.834
Polar Surface Area
46.09
Rotatable Bonds
1
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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