Molecule

ID:21655

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BrN₂O₂
Molecular Mass
273.12642
Exact Mass
272.01603967
Charge
0
InChI
InChI=1S/C10H13BrN2O2/c1-2-7-3-4-9(8(11)5-7)15-6-10(14)13-12/h3-5H,2,6,12H2,1H3,(H,13,14)
InChIKey
HZLJVRJNXTZPIC-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)COc1ccc(cc1Br)CC
Isomeric Smiles
C(=O)(NN)COc1c(cc(cc1)CC)Br
Calculated Properties
JChem
Acid pKa
11.4870615
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9154632
LogD (pH = 7.4)
1.9168321
Log P
1.9168823
Molar Refractivity
62.1771
Polarizability
23.792248
Polar Surface Area
64.35
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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