Molecule

ID:60022

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂BrN₃
Molecular Mass
278.14778
Exact Mass
277.0214594
Charge
0
InChI
InChI=1S/C12H12BrN3/c13-9-3-1-8(2-4-9)11-12-10(5-6-14-11)15-7-16-12/h1-4,7,11,14H,5-6H2,(H,15,16)
InChIKey
GMMSKJVTKVQVLR-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)C1NCCc2c1[nH]cn2
Isomeric Smiles
c12c(nc[nH]2)CCNC1c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
13.559978
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.25058222
LogD (pH = 7.4)
1.4970111
Log P
1.9558305
Molar Refractivity
66.7757
Polarizability
25.712404
Polar Surface Area
40.71
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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