Molecule

ID:41970

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇BrN₄
Molecular Mass
275.10408
Exact Mass
273.98540824
Charge
0
InChI
InChI=1S/C11H7BrN4/c12-9-3-1-7(2-4-9)10-8(5-13)6-15-11(14)16-10/h1-4,6H,(H2,14,15,16)
InChIKey
OLTSPZZTUUQFNV-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnc(nc1c1ccc(cc1)Br)N
Isomeric Smiles
c1cc(ccc1Br)c1c(cnc(n1)N)C#N
Calculated Properties
JChem
Acid pKa
16.120415
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.557514
LogD (pH = 7.4)
2.55752
Log P
2.55752
Molar Refractivity
65.4773
Polarizability
25.187347
Polar Surface Area
75.59
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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