Molecule

ID:24874

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃BrN₂O₂
Molecular Mass
309.15852
Exact Mass
308.01603967
Charge
0
InChI
InChI=1S/C13H13BrN2O2/c1-8-12(14)9(2)16(15-8)7-10-4-3-5-11(6-10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKey
HSTGVTRSHDNWHK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)Cn1nc(c(c1C)Br)C
Isomeric Smiles
n1(nc(c(c1C)Br)C)Cc1cc(C(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
4.051925
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4022573
LogD (pH = 7.4)
-0.25825402
Log P
2.661944
Molar Refractivity
84.1942
Polarizability
27.20461
Polar Surface Area
55.12
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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