Molecule

ID:69449

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrNO₂
Molecular Mass
254.08002
Exact Mass
252.9738405
Charge
0
InChI
InChI=1S/C10H8BrNO2/c11-5-6-12-9(13)7-3-1-2-4-8(7)10(12)14/h1-4H,5-6H2
InChIKey
CHZXTOCAICMPQR-UHFFFAOYSA-N
Canonic Smiles
BrCCN1C(=O)c2c(C1=O)cccc2
Isomeric Smiles
C1(=O)c2c(C(=O)N1CCBr)cccc2
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7670842
LogD (pH = 7.4)
1.7670842
Log P
1.7670842
Molar Refractivity
56.5383
Polarizability
20.662611
Polar Surface Area
37.38
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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