Molecule

ID:62923

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉BrN₂O₃
Molecular Mass
343.21626
Exact Mass
342.05790448
Charge
0
InChI
InChI=1S/C14H19BrN2O3/c1-14(2,3)20-13(18)17-6-7-19-12(9-17)11-5-4-10(15)8-16-11/h4-5,8,12H,6-7,9H2,1-3H3
InChIKey
CIILHPZFEKNHNV-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(nc1)C1OCCN(C1)C(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(N1CC(c2ncc(cc2)Br)OCC1)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4406767
LogD (pH = 7.4)
2.4407942
Log P
2.4407957
Molar Refractivity
78.0646
Polarizability
30.747602
Polar Surface Area
51.66
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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