Molecule

ID:37193

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrNO₃
Molecular Mass
270.07942
Exact Mass
268.96875512
Charge
0
InChI
InChI=1S/C10H8BrNO3/c1-6(13)15-10-8(11)3-7(5-12)4-9(10)14-2/h3-4H,1-2H3
InChIKey
NNJNHFOLUWPTMF-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(Br)c(c(c1)OC)OC(=O)C
Isomeric Smiles
c1(c(cc(cc1Br)C#N)OC)OC(=O)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0476844
LogD (pH = 7.4)
2.0476844
Log P
2.0476844
Molar Refractivity
56.998
Polarizability
22.07282
Polar Surface Area
59.32
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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