Molecule

ID:33004

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrN₂O₃
Molecular Mass
301.13652
Exact Mass
300.01095429
Charge
0
InChI
InChI=1S/C11H13BrN2O3/c1-11(2,3)10(17)14-7-4-6(9(15)16)5-13-8(7)12/h4-5H,1-3H3,(H,14,17)(H,15,16)
InChIKey
RYFWGNXFVJHQTO-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1cc(cnc1Br)C(=O)O
Isomeric Smiles
c1(cnc(c(c1)NC(=O)C(C)(C)C)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6979446
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.62384915
LogD (pH = 7.4)
-0.8816565
Log P
2.4246778
Molar Refractivity
68.1877
Polarizability
25.208305
Polar Surface Area
79.29
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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