Molecule

ID:88302

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrN₂O₂
Molecular Mass
245.07326
Exact Mass
243.98473954
Charge
0
InChI
InChI=1S/C8H9BrN2O2/c1-2-13-8(12)7-5(9)3-11-4-6(7)10/h3-4H,2,10H2,1H3
InChIKey
SPXGHCFJEVUZOO-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(N)cncc1Br
Isomeric Smiles
n1cc(c(c(c1)Br)C(=O)OCC)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7055448
LogD (pH = 7.4)
1.7056832
Log P
1.705685
Molar Refractivity
52.9982
Polarizability
19.811394
Polar Surface Area
65.21
Rotatable Bonds
3
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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