Molecule

ID:22420

General Information
Structure
MolImage
Molecular Formula
C₆H₇BrN₂O
Molecular Mass
203.03658
Exact Mass
201.97417485
Charge
0
InChI
InChI=1S/C6H7BrN2O/c1-10-6-5(7)2-4(8)3-9-6/h2-3H,8H2,1H3
InChIKey
YWYVVGOHQBANQI-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(cc1Br)N
Isomeric Smiles
c1(cnc(c(c1)Br)OC)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1321111
LogD (pH = 7.4)
1.1321853
Log P
1.1321863
Molar Refractivity
43.001
Polarizability
16.039888
Polar Surface Area
48.14
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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