Molecule

ID:42395

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀BrN₃
Molecular Mass
252.1105
Exact Mass
251.00580934
Charge
0
InChI
InChI=1S/C10H10BrN3/c1-7-3-4-8(2)14(7)10-12-5-9(11)6-13-10/h3-6H,1-2H3
InChIKey
XYZFEPXCFRSNPT-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(nc1)n1c(C)ccc1C
Isomeric Smiles
n1(c2ncc(cn2)Br)c(ccc1C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8579137
LogD (pH = 7.4)
2.8579154
Log P
2.8579154
Molar Refractivity
70.3429
Polarizability
22.191456
Polar Surface Area
30.71
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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