Molecule

ID:21282

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄BrNO₃
Molecular Mass
300.14846
Exact Mass
299.01570531
Charge
0
InChI
InChI=1S/C12H14BrNO3/c1-16-12(15)10-6-8(7-14-10)17-11-5-3-2-4-9(11)13/h2-5,8,10,14H,6-7H2,1H3/t8?,10-/m0/s1
InChIKey
UUMSLFKYJJTLBB-HTLJXXAVSA-N
Canonic Smiles
COC(=O)[C@H]1NCC(C1)Oc1ccccc1Br
Isomeric Smiles
N1[C@H](C(=O)OC)CC(Oc2c(Br)cccc2)C1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.96215546
LogD (pH = 7.4)
1.952135
Log P
2.0039592
Molar Refractivity
66.034
Polarizability
26.478643
Polar Surface Area
47.56
Rotatable Bonds
4
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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