Molecule

ID:67026

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BrN₂O₂
Molecular Mass
273.12642
Exact Mass
272.01603967
Charge
0
InChI
InChI=1S/C10H13BrN2O2/c1-10(2,3)15-9(14)13-8-6-7(11)4-5-12-8/h4-6H,1-3H3,(H,12,13,14)
InChIKey
IRRRVCLDPODLJG-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1nccc(c1)Br)OC(C)(C)C
Isomeric Smiles
C(=O)(Nc1cc(ccn1)Br)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.853038
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0292523
LogD (pH = 7.4)
3.029737
Log P
3.0297446
Molar Refractivity
62.1296
Polarizability
23.42227
Polar Surface Area
51.22
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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