Molecule

ID:43833

General Information
Structure
Molecular Formula
C₈H₆BrN₃O₂
Molecular Mass
256.05614
Exact Mass
254.96433845
Charge
0
InChI
InChI=1S/C8H6BrN3O2/c1-14-8(13)6(2-10)7-11-3-5(9)4-12-7/h3-4,6H,1H3
InChIKey
GZAOUTFVQUYJSH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(c1ncc(cn1)Br)C#N
Isomeric Smiles
c1nc(ncc1Br)C(C(=O)OC)C#N
Calculated Properties
JChem
Acid pKa
15.6751795
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.9492117
LogD (pH = 7.4)
0.94921196
Log P
0.94921196
Molar Refractivity
51.3537
Polarizability
19.616413
Polar Surface Area
75.87
Rotatable Bonds
3
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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