Molecule

ID:61142

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂ClN₅
Molecular Mass
297.74228
Exact Mass
297.07812309
Charge
0
InChI
InChI=1S/C15H12ClN5/c16-10-6-2-1-5-9(10)13-19-14(17)20-15-18-11-7-3-4-8-12(11)21(13)15/h1-8,13H,(H3,17,18,19,20)
InChIKey
URWIOPDOCKHPTA-UHFFFAOYSA-N
Canonic Smiles
NC1=NC(n2c(N1)nc1c2cccc1)c1ccccc1Cl
Isomeric Smiles
n12c(NC(=NC1c1c(Cl)cccc1)N)nc1c2cccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.1213427
LogD (pH = 7.4)
3.5784118
Log P
3.84797
Molar Refractivity
82.1401
Polarizability
32.04525
Polar Surface Area
68.23
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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