Molecule

ID:33022

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrNO₃
Molecular Mass
246.05802
Exact Mass
244.96875512
Charge
0
InChI
InChI=1S/C8H8BrNO3/c1-12-6-3-5(9)4-10-7(6)8(11)13-2/h3-4H,1-2H3
InChIKey
SSIURRLLLWFNCI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ncc(cc1OC)Br
Isomeric Smiles
c1(cnc(c(c1)OC)C(=O)OC)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5559784
LogD (pH = 7.4)
1.555982
Log P
1.555982
Molar Refractivity
49.6404
Polarizability
19.405901
Polar Surface Area
48.42
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
No Data Available
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Molecule Details
References
Bioactivity
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