Molecule

ID:91113

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrNO₃
Molecular Mass
258.06872
Exact Mass
256.96875512
Charge
0
InChI
InChI=1S/C9H8BrNO3/c1-5(12)11-8-3-2-6(10)4-7(8)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
InChIKey
QVABAFHRLMDDLM-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1C(=O)O)Br
Isomeric Smiles
O=C(c1c(ccc(c1)Br)NC(=O)C)O
Calculated Properties
JChem
Acid pKa
3.4135523
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.21268275
LogD (pH = 7.4)
-1.1121584
Log P
2.2872918
Molar Refractivity
55.8
Polarizability
20.547049
Polar Surface Area
66.4
Rotatable Bonds
2
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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