Molecule

ID:52300

General Information
Structure
MolImage
Molecular Formula
C₇H₇BrN₂O
Molecular Mass
215.04728
Exact Mass
213.97417485
Charge
0
InChI
InChI=1S/C7H7BrN2O/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)
InChIKey
PFQUUCXMPUNRLA-UHFFFAOYSA-N
Canonic Smiles
NC(=O)Nc1ccc(cc1)Br
Isomeric Smiles
N(C(=O)N)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
13.705097
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.6461632
LogD (pH = 7.4)
1.6461631
Log P
1.6461632
Molar Refractivity
47.2205
Polarizability
17.402414
Polar Surface Area
55.12
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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