Molecule

ID:89550

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrNO
Molecular Mass
200.03264
Exact Mass
198.96327582
Charge
0
InChI
InChI=1S/C7H6BrNO/c1-5-2-6(8)3-9-7(5)4-10/h2-4H,1H3
InChIKey
GLMJIYLGQMKLCL-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ncc(cc1C)Br
Isomeric Smiles
n1cc(cc(c1C=O)C)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4245286
LogD (pH = 7.4)
2.4247894
Log P
2.4247928
Molar Refractivity
42.7639
Polarizability
15.99413
Polar Surface Area
29.96
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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