Molecule

ID:117709

General Information
Structure
MolImage
Molecular Formula
C₇H₇BrN₂O
Molecular Mass
215.04728
Exact Mass
213.97417485
Charge
0
InChI
InChI=1S/C7H7BrN2O/c8-6-3-1-2-5(4-6)7(9)10-11/h1-4,11H,(H2,9,10)
InChIKey
NQFJSTMFTXNUKP-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1cccc(c1)Br)\N
Isomeric Smiles
C(=N\O)(/c1cc(Br)ccc1)\N
Calculated Properties
JChem
Acid pKa
9.582977
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5914828
LogD (pH = 7.4)
1.6552607
Log P
1.6592852
Molar Refractivity
46.703
Polarizability
17.588797
Polar Surface Area
58.61
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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