Molecule

ID:120723

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃Br₂N₃
Molecular Mass
299.00622
Exact Mass
296.94762143
Charge
0
InChI
InChI=1S/C7H12BrN3.BrH/c1-6(2)3-4-11-5-9-7(8)10-11;/h5-6H,3-4H2,1-2H3;1H
InChIKey
WXXDAPDJIOHJPT-UHFFFAOYSA-N
Canonic Smiles
CC(CCn1cnc(n1)Br)C.Br
Isomeric Smiles
n1c(nn(c1)CCC(C)C)Br.Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3841054
LogD (pH = 7.4)
2.3841074
Log P
2.3841076
Molar Refractivity
60.6552
Polarizability
18.380322
Polar Surface Area
30.71
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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