Molecule

ID:44381

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrN₂O₃
Molecular Mass
301.13652
Exact Mass
300.01095429
Charge
0
InChI
InChI=1S/C11H13BrN2O3/c1-3-13-11(16)14-9-5-4-7(12)6-8(9)10(15)17-2/h4-6H,3H2,1-2H3,(H2,13,14,16)
InChIKey
OBVDAIILFSGSKF-UHFFFAOYSA-N
Canonic Smiles
CCNC(=O)Nc1ccc(cc1C(=O)OC)Br
Isomeric Smiles
c1(c(NC(=O)NCC)ccc(c1)Br)C(=O)OC
Calculated Properties
JChem
Acid pKa
11.906268
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.880124
LogD (pH = 7.4)
2.8801115
Log P
2.8801243
Molar Refractivity
68.8911
Polarizability
25.550117
Polar Surface Area
67.43
Rotatable Bonds
4
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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