Molecule

ID:114005

General Information
Structure
MolImage
Molecular Formula
C₉H₅BrN₂O₂
Molecular Mass
253.0522
Exact Mass
251.95343941
Charge
0
InChI
InChI=1S/C9H5BrN2O2/c10-7-2-5-1-6(9(13)14)3-11-8(5)12-4-7/h1-4H,(H,13,14)
InChIKey
LZDVTLHSUAKOFU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2cc(Br)cnc2nc1
Isomeric Smiles
c1(C(=O)O)cc2c(nc1)ncc(c2)Br
Calculated Properties
JChem
Acid pKa
3.7044134
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.12998135
LogD (pH = 7.4)
-1.6391245
Log P
1.6645682
Molar Refractivity
54.2742
Polarizability
20.624397
Polar Surface Area
63.08
Rotatable Bonds
1
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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