Molecule

ID:117519

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrN₄
Molecular Mass
225.0454
Exact Mass
223.96975818
Charge
0
InChI
InChI=1S/C7H5BrN4/c8-6-2-1-3-7(4-6)12-5-9-10-11-12/h1-5H
InChIKey
CRCFDMMRNPZPJY-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)n1cnnn1
Isomeric Smiles
n1(nnnc1)c1cc(Br)ccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7794228
LogD (pH = 7.4)
1.7794228
Log P
1.7794228
Molar Refractivity
50.6157
Polarizability
18.51764
Polar Surface Area
43.6
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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