Molecule

ID:44530

General Information
Structure
Molecular Formula
C₁₂H₁₄BrNO₃
Molecular Mass
300.14846
Exact Mass
299.01570531
Charge
0
InChI
InChI=1S/C12H14BrNO3/c1-16-12(15)10-3-2-9(8-11(10)13)14-4-6-17-7-5-14/h2-3,8H,4-7H2,1H3
InChIKey
RCFNFAXOFLZORU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1Br)N1CCOCC1
Isomeric Smiles
c1(c(cc(N2CCOCC2)cc1)Br)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6350188
LogD (pH = 7.4)
2.6350188
Log P
2.6350188
Molar Refractivity
69.2092
Polarizability
26.106802
Polar Surface Area
38.77
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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