Molecule

ID:92129

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrN₃
Molecular Mass
242.11568
Exact Mass
241.0214594
Charge
0
InChI
InChI=1S/C9H12BrN3/c10-8-6-11-9(12-7-8)13-4-2-1-3-5-13/h6-7H,1-5H2
InChIKey
OSEFZQJCFCWHKB-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(nc1)N1CCCCC1
Isomeric Smiles
N1(c2ncc(cn2)Br)CCCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.455483
LogD (pH = 7.4)
2.4556816
Log P
2.4556842
Molar Refractivity
56.8617
Polarizability
21.00266
Polar Surface Area
29.02
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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