Molecule

ID:34310

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂BrNO₄
Molecular Mass
326.14268
Exact Mass
324.99496987
Charge
0
InChI
InChI=1S/C13H12BrNO4/c1-19-13(18)10(14)6-7-15-11(16)8-4-2-3-5-9(8)12(15)17/h2-5,10H,6-7H2,1H3
InChIKey
CZODFRDZBXWPBA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(CCN1C(=O)c2c(C1=O)cccc2)Br
Isomeric Smiles
c1cc2c(cc1)C(=O)N(C2=O)CCC(Br)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6628776
LogD (pH = 7.4)
1.6628776
Log P
1.6628776
Molar Refractivity
72.0027
Polarizability
27.036331
Polar Surface Area
63.68
Rotatable Bonds
5
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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