Molecule

ID:40703

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrNO₂
Molecular Mass
204.02134
Exact Mass
202.95819044
Charge
0
InChI
InChI=1S/C6H6BrNO2/c1-10-6(9)5-2-4(7)3-8-5/h2-3,8H,1H3
InChIKey
ZXFCRVGOHJHZNF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(c[nH]1)Br
Isomeric Smiles
c1(cc(c[nH]1)Br)C(=O)OC
Calculated Properties
JChem
Acid pKa
11.24236
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.7453599
LogD (pH = 7.4)
1.7453005
Log P
1.7453606
Molar Refractivity
40.3424
Polarizability
15.482972
Polar Surface Area
42.09
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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