Molecule

ID:92161

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BrN₂O₂
Molecular Mass
261.11572
Exact Mass
260.01603967
Charge
0
InChI
InChI=1S/C9H13BrN2O2/c1-13-9(14-2)6-12-8-4-3-7(10)5-11-8/h3-5,9H,6H2,1-2H3,(H,11,12)
InChIKey
BKWCRQLPLJHUSY-UHFFFAOYSA-N
Canonic Smiles
COC(CNc1ccc(cn1)Br)OC
Isomeric Smiles
n1c(ccc(c1)Br)NCC(OC)OC
Calculated Properties
JChem
Acid pKa
18.360977
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7474333
LogD (pH = 7.4)
1.8224369
Log P
1.8234887
Molar Refractivity
58.8558
Polarizability
22.226673
Polar Surface Area
43.38
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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