Molecule

ID:39896

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrN₂O₄
Molecular Mass
275.05618
Exact Mass
273.95891871
Charge
0
InChI
InChI=1S/C8H7BrN2O4/c1-15-8(12)4-2-5(9)7(10)6(3-4)11(13)14/h2-3H,10H2,1H3
InChIKey
PRTLMEWWYBJZPN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Br)c(c(c1)[N+](=O)[O-])N
Isomeric Smiles
c1c(c(c(cc1C(=O)OC)Br)N)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.959759
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.5065336
LogD (pH = 7.4)
2.5065324
Log P
2.5065336
Molar Refractivity
57.7312
Polarizability
20.922153
Polar Surface Area
98.14
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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