Molecule

ID:80655

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀BrN₃
Molecular Mass
252.1105
Exact Mass
251.00580934
Charge
0
InChI
InChI=1S/C10H10BrN3/c1-8-10(7-11)13-14(12-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKey
UXRCTMMLJAMVLG-UHFFFAOYSA-N
Canonic Smiles
BrCc1nn(nc1C)c1ccccc1
Isomeric Smiles
n1(c2ccccc2)nc(CBr)c(n1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1985993
LogD (pH = 7.4)
2.1986
Log P
2.1986
Molar Refractivity
70.5873
Polarizability
22.7689
Polar Surface Area
30.71
Rotatable Bonds
2
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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