Molecule

ID:92166

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀BrN₃
Molecular Mass
228.0891
Exact Mass
227.00580934
Charge
0
InChI
InChI=1S/C8H10BrN3/c9-7-5-10-8(11-6-7)12-3-1-2-4-12/h5-6H,1-4H2
InChIKey
AKQGPROZPHKDMD-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(nc1)N1CCCC1
Isomeric Smiles
N1(c2ncc(cn2)Br)CCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0109143
LogD (pH = 7.4)
2.011113
Log P
2.0111153
Molar Refractivity
52.2607
Polarizability
19.192446
Polar Surface Area
29.02
Rotatable Bonds
1
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
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References
Bioactivity
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