Molecule

ID:65801

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrNO₃
Molecular Mass
246.05802
Exact Mass
244.96875512
Charge
0
InChI
InChI=1S/C8H8BrNO3/c9-7-2-1-3-8(10(12)13)6(7)4-5-11/h1-3,11H,4-5H2
InChIKey
ASQKEECJWGIMFB-UHFFFAOYSA-N
Canonic Smiles
OCCc1c(Br)cccc1[N+](=O)[O-]
Isomeric Smiles
c1cc(c(c(c1)Br)CCO)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
15.596832
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.203294
LogD (pH = 7.4)
2.203294
Log P
2.203294
Molar Refractivity
52.5764
Polarizability
19.429192
Polar Surface Area
66.05
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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