Molecule

ID:87154

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉BrN₂O₃
Molecular Mass
297.10476
Exact Mass
295.97965416
Charge
0
InChI
InChI=1S/C11H9BrN2O3/c1-2-14-7-4-9-8(16-5-17-9)3-6(7)10(15)11(12)13-14/h3-4H,2,5H2,1H3
InChIKey
PEKXZCZTNAVIJC-UHFFFAOYSA-N
Canonic Smiles
CCn1nc(Br)c(=O)c2c1cc1OCOc1c2
Isomeric Smiles
n1c(c(=O)c2cc3c(cc2n1CC)OCO3)Br
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.3424463
LogD (pH = 7.4)
2.3424463
Log P
2.3424463
Molar Refractivity
74.7136
Polarizability
24.277145
Polar Surface Area
51.13
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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