Molecule

ID:66813

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BrN₄
Molecular Mass
257.13032
Exact Mass
256.03235844
Charge
0
InChI
InChI=1S/C9H13BrN4/c10-7-6-12-8(11)9(13-7)14-4-2-1-3-5-14/h6H,1-5H2,(H2,11,12)
InChIKey
QMNJPCTWGYGLDC-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc(nc1N1CCCCC1)Br
Isomeric Smiles
c1(c(nc(cn1)Br)N1CCCCC1)N
Calculated Properties
JChem
Acid pKa
19.528713
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8305185
LogD (pH = 7.4)
1.830574
Log P
1.8305748
Molar Refractivity
62.1072
Polarizability
22.222702
Polar Surface Area
55.04
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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