Molecule

ID:10502

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂BrN₃O₂
Molecular Mass
286.12518
Exact Mass
285.01128864
Charge
0
InChI
InChI=1S/C10H12BrN3O2/c11-8-4-12-10(13-5-8)14-3-1-2-7(6-14)9(15)16/h4-5,7H,1-3,6H2,(H,15,16)
InChIKey
UTUXFIHDAKRGAT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)c1ncc(cn1)Br
Isomeric Smiles
c1c(cnc(n1)N1CC(CCC1)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.1439009
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.6105141
LogD (pH = 7.4)
-1.6378485
Log P
1.4504246
Molar Refractivity
62.9476
Polarizability
23.528473
Polar Surface Area
66.32
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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