Molecule

ID:64807

General Information
Structure
MolImage
Molecular Formula
C₆H₈BrNO₃
Molecular Mass
222.03662
Exact Mass
220.96875512
Charge
0
InChI
InChI=1S/C6H8BrNO3/c7-5-3-4(11-8-5)6-9-1-2-10-6/h4,6H,1-3H2
InChIKey
NWGISIGVLJWYQU-UHFFFAOYSA-N
Canonic Smiles
BrC1=NOC(C1)C1OCCO1
Isomeric Smiles
C1(=NOC(C1)C1OCCO1)Br
Calculated Properties
JChem
Acid pKa
19.745806
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.90598387
LogD (pH = 7.4)
0.9059881
Log P
0.90598816
Molar Refractivity
40.0712
Polarizability
16.246614
Polar Surface Area
40.05
Rotatable Bonds
1
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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