Molecule

ID:69212

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrN₃
Molecular Mass
242.11568
Exact Mass
241.0214594
Charge
0
InChI
InChI=1S/C9H12BrN3/c10-8-5-6-11-9(13-8)12-7-3-1-2-4-7/h5-7H,1-4H2,(H,11,12,13)
InChIKey
KRYKNKFLOGYGRL-UHFFFAOYSA-N
Canonic Smiles
Brc1ccnc(n1)NC1CCCC1
Isomeric Smiles
N(C1CCCC1)c1nc(ccn1)Br
Calculated Properties
JChem
Acid pKa
14.908579
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5295541
LogD (pH = 7.4)
2.530267
Log P
2.530276
Molar Refractivity
57.7403
Polarizability
21.047913
Polar Surface Area
37.81
Rotatable Bonds
2
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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