Molecule

ID:92126

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrN₃
Molecular Mass
242.11568
Exact Mass
241.0214594
Charge
0
InChI
InChI=1S/C9H12BrN3/c10-8-1-2-9(12-7-8)13-5-3-11-4-6-13/h1-2,7,11H,3-6H2
InChIKey
UBJBNGGYLBVCJF-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(nc1)N1CCNCC1
Isomeric Smiles
N1(c2ncc(cc2)Br)CCNCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.2725435
LogD (pH = 7.4)
0.2937071
Log P
1.690899
Molar Refractivity
57.0214
Polarizability
21.526709
Polar Surface Area
28.16
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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