Molecule

ID:55178

General Information
Structure
MolImage
Molecular Formula
C₇H₇BrN₄O
Molecular Mass
243.06068
Exact Mass
241.98032286
Charge
0
InChI
InChI=1S/C7H6N4O.BrH/c8-7-11-10-6(12-7)5-1-3-9-4-2-5;/h1-4H,(H2,8,11);1H
InChIKey
IZENIRDSPSBYJT-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)c1ccncc1.Br
Isomeric Smiles
n1nc(oc1c1ccncc1)N.Br
Calculated Properties
JChem
Acid pKa
12.852617
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.3835813
LogD (pH = 7.4)
-0.3829027
Log P
-0.38289258
Molar Refractivity
54.102
Polarizability
15.9810915
Polar Surface Area
77.83
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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