Molecule

ID:11017

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrN₃O₂
Molecular Mass
300.15176
Exact Mass
299.0269387
Charge
0
InChI
InChI=1S/C11H13N3O2.BrH/c1-2-13-8-5-3-4-6-9(8)14(11(13)12)7-10(15)16;/h3-6,12H,2,7H2,1H3,(H,15,16);1H
InChIKey
NHEYNYHYTABMKD-UHFFFAOYSA-N
Canonic Smiles
CCn1c(=N)n(c2c1cccc2)CC(=O)O.Br
Isomeric Smiles
c1(=N)n(c2c(n1CC)cccc2)CC(=O)O.Br
Calculated Properties
JChem
Acid pKa
3.4926353
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.612334
LogD (pH = 7.4)
-0.61272615
Log P
-0.6100345
Molar Refractivity
71.7696
Polarizability
22.338789
Polar Surface Area
67.63
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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