Molecule

ID:87960

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrNO₃
Molecular Mass
232.03144
Exact Mass
230.95310506
Charge
0
InChI
InChI=1S/C7H6BrNO3/c1-12-7(11)4-2-6(10)9-3-5(4)8/h2-3H,1H3,(H,9,10)
InChIKey
XOMMLGBSSAVOET-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(O)ncc1Br
Isomeric Smiles
n1c(cc(c(c1)Br)C(=O)OC)O
Calculated Properties
JChem
Acid pKa
10.437097
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8186901
LogD (pH = 7.4)
1.818302
Log P
1.8186952
Molar Refractivity
45.8436
Polarizability
17.551735
Polar Surface Area
59.42
Rotatable Bonds
2
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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