Molecule

ID:40200

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrNO₂
Molecular Mass
204.02134
Exact Mass
202.95819044
Charge
0
InChI
InChI=1S/C6H6BrNO2/c1-8-3-4(7)2-5(8)6(9)10/h2-3H,1H3,(H,9,10)
InChIKey
NSZDZQRYBIAVQM-UHFFFAOYSA-N
Canonic Smiles
Cn1cc(cc1C(=O)O)Br
Isomeric Smiles
c1(n(cc(c1)Br)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3842642
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.47947088
LogD (pH = 7.4)
-1.7836968
Log P
1.6231426
Molar Refractivity
40.47
Polarizability
15.193753
Polar Surface Area
42.23
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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