Molecule

ID:29740

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrN₂O₂
Molecular Mass
241.0415
Exact Mass
239.95343941
Charge
0
InChI
InChI=1S/C8H5BrN2O2/c9-4-1-5-6(8(12)13)3-11-7(5)10-2-4/h1-3H,(H,10,11)(H,12,13)
InChIKey
AFVRLQXVTZZPGE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c[nH]c2c1cc(Br)cn2
Isomeric Smiles
c1(cnc2c(c1)c(c[nH]2)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.5345352
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.3371859
LogD (pH = 7.4)
-1.725182
Log P
1.495729
Molar Refractivity
49.8192
Polarizability
19.260286
Polar Surface Area
65.98
Rotatable Bonds
1
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
No Data Available
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Molecule Details
References
Bioactivity
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