Molecule

ID:14879

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆BrN₃O₂
Molecular Mass
326.18904
Exact Mass
325.04258877
Charge
0
InChI
InChI=1S/C13H15N3O2.BrH/c17-13(12-5-3-9-18-12)16-8-7-14-10-11-4-1-2-6-15-11;/h1-6,9,14H,7-8,10H2,(H,16,17);1H
InChIKey
OSZYWQQHQGZVES-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccco1)NCCNCc1ccccn1.Br
Isomeric Smiles
c1cc(oc1)C(=O)NCCNCc1ncccc1.Br
Calculated Properties
JChem
Acid pKa
14.012719
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.8729789
LogD (pH = 7.4)
-0.17412354
Log P
0.33167797
Molar Refractivity
67.0819
Polarizability
25.78521
Polar Surface Area
67.16
Rotatable Bonds
6
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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