Molecule

ID:31792

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃BrN₂O₃
Molecular Mass
265.10442
Exact Mass
264.01095429
Charge
0
InChI
InChI=1S/C8H12N2O3.BrH/c1-5-6(4-10(2)3)7(8(11)12)9-13-5;/h4H2,1-3H3,(H,11,12);1H
InChIKey
CBOUIUPSQWXQQF-UHFFFAOYSA-N
Canonic Smiles
CN(Cc1c(C)onc1C(=O)O)C.Br
Isomeric Smiles
c1(c(c(on1)C)CN(C)C)C(=O)O.Br
Calculated Properties
JChem
Acid pKa
3.6327424
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.1880758
LogD (pH = 7.4)
-2.3021407
Log P
-2.1886895
Molar Refractivity
48.0766
Polarizability
17.554123
Polar Surface Area
66.57
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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