Molecule

ID:59516

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄BrNO₃
Molecular Mass
324.16986
Exact Mass
323.01570531
Charge
0
InChI
InChI=1S/C14H14BrNO3/c1-14(2,3)19-13(18)16-7-10(15)12-9(8-17)5-4-6-11(12)16/h4-8H,1-3H3
InChIKey
PSTUNHJGXRGWHV-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccc2c1c(Br)cn2C(=O)OC(C)(C)C
Isomeric Smiles
n1(C(=O)OC(C)(C)C)cc(c2c1cccc2C=O)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.5463226
LogD (pH = 7.4)
3.5463226
Log P
3.5463226
Molar Refractivity
76.0508
Polarizability
30.145588
Polar Surface Area
48.3
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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