Molecule

ID:124138

General Information
Structure
Molecular Formula
C₇H₅BrN₄
Molecular Mass
225.0454
Exact Mass
223.96975818
Charge
0
InChI
InChI=1S/C7H5BrN4/c8-7-10-6(11-12-7)5-2-1-3-9-4-5/h1-4H,(H,10,11,12)
InChIKey
SKNKBPWBMOKIQC-UHFFFAOYSA-N
Canonic Smiles
Brc1n[nH]c(n1)c1cccnc1
Isomeric Smiles
n1c([nH]nc1Br)c1cnccc1
Calculated Properties
JChem
Acid pKa
7.4680715
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4403987
LogD (pH = 7.4)
1.1970563
Log P
1.4566112
Molar Refractivity
59.9617
Polarizability
18.603722
Polar Surface Area
54.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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