Molecule

ID:32508

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrNO₃
Molecular Mass
262.10048
Exact Mass
261.00005525
Charge
0
InChI
InChI=1S/C9H12BrNO3/c1-12-7-4-6(10)5-11-8(7)9(13-2)14-3/h4-5,9H,1-3H3
InChIKey
YOIJJDCAWUXHRJ-UHFFFAOYSA-N
Canonic Smiles
COC(c1ncc(cc1OC)Br)OC
Isomeric Smiles
c1(cnc(c(c1)OC)C(OC)OC)Br
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.6782798
LogD (pH = 7.4)
1.67829
Log P
1.6782902
Molar Refractivity
54.9816
Polarizability
21.804235
Polar Surface Area
40.58
Rotatable Bonds
4
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
No Data Available
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Molecule Details
References
Bioactivity
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