Molecule

ID:28343

General Information
Structure
MolImage
Molecular Formula
C₇H₇BrN₄
Molecular Mass
227.06128
Exact Mass
225.98540824
Charge
0
InChI
InChI=1S/C7H7BrN4/c1-12-4-5(2-10-12)7-6(8)3-9-11-7/h2-4H,1H3,(H,9,11)
InChIKey
KFDMAELXRTZPPX-UHFFFAOYSA-N
Canonic Smiles
Cn1ncc(c1)c1n[nH]cc1Br
Isomeric Smiles
c1(c2c(c[nH]n2)Br)cn(nc1)C
Calculated Properties
JChem
Acid pKa
13.443907
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5070713
LogD (pH = 7.4)
1.5071172
Log P
1.5071182
Molar Refractivity
61.0358
Polarizability
19.476973
Polar Surface Area
46.5
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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