Molecule

ID:43159

General Information
Structure
MolImage
Molecular Formula
C₆H₈BrN₃O
Molecular Mass
218.05122
Exact Mass
216.98507389
Charge
0
InChI
InChI=1S/C6H8BrN3O/c1-3-9-5(8-2)4(7)6(11)10-3/h1-2H3,(H2,8,9,10,11)
InChIKey
HWGDCSAHAVYVPU-UHFFFAOYSA-N
Canonic Smiles
CNc1nc(C)nc(c1Br)O
Isomeric Smiles
c1(c(nc(nc1O)C)NC)Br
Calculated Properties
JChem
Acid pKa
11.099175
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.8562682
LogD (pH = 7.4)
1.8562949
Log P
1.8563808
Molar Refractivity
47.7712
Polarizability
16.925854
Polar Surface Area
58.04
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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