Molecule

ID:88730

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅BrN₂O₂
Molecular Mass
287.153
Exact Mass
286.03168973
Charge
0
InChI
InChI=1S/C11H15BrN2O2/c1-11(2,3)16-10(15)14-6-8-4-9(12)7-13-5-8/h4-5,7H,6H2,1-3H3,(H,14,15)
InChIKey
VZPOHASZICQBDX-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCc1cncc(c1)Br
Isomeric Smiles
n1cc(cc(c1)Br)CNC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
13.253968
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.140506
LogD (pH = 7.4)
2.14217
Log P
2.142192
Molar Refractivity
64.8703
Polarizability
25.24333
Polar Surface Area
51.22
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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