Molecule

ID:11706

General Information
Structure
Molecular Formula
C₈H₇BrN₂O₃
Molecular Mass
259.05678
Exact Mass
257.96400409
Charge
0
InChI
InChI=1S/C8H7BrN2O3/c9-6-1-5(2-10-3-6)8(14)11-4-7(12)13/h1-3H,4H2,(H,11,14)(H,12,13)
InChIKey
NYYJXEYEUCFMSV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNC(=O)c1cncc(c1)Br
Isomeric Smiles
c1(C(=O)NCC(=O)O)cc(Br)cnc1
Calculated Properties
JChem
Acid pKa
2.4364882
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.9731998
LogD (pH = 7.4)
-3.4419405
Log P
-0.33947667
Molar Refractivity
51.5836
Polarizability
19.614735
Polar Surface Area
79.29
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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