Molecule

ID:44709

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BrN₂O₂
Molecular Mass
299.1637
Exact Mass
298.03168973
Charge
0
InChI
InChI=1S/C12H15BrN2O2/c1-17-12(16)10-7-9(13)8-14-11(10)15-5-3-2-4-6-15/h7-8H,2-6H2,1H3
InChIKey
TZDPOWVMOZYSNK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Br)cnc1N1CCCCC1
Isomeric Smiles
c1(c(ncc(c1)Br)N1CCCCC1)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.0793195
LogD (pH = 7.4)
3.0806534
Log P
3.0806706
Molar Refractivity
70.4333
Polarizability
26.342197
Polar Surface Area
42.43
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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