Molecule

ID:68080

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrNO
Molecular Mass
200.03264
Exact Mass
198.96327582
Charge
0
InChI
InChI=1S/C7H6BrNO/c1-5(10)6-3-2-4-9-7(6)8/h2-4H,1H3
InChIKey
VYJZSPNXTDPUJW-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cccnc1Br
Isomeric Smiles
c1(c(cccn1)C(=O)C)Br
Calculated Properties
JChem
Acid pKa
15.129126
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2874931
LogD (pH = 7.4)
1.2874955
Log P
1.2874955
Molar Refractivity
42.7689
Polarizability
16.107412
Polar Surface Area
29.96
Rotatable Bonds
1
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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