Molecule

ID:16693

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃
Molecular Mass
175.23032
Exact Mass
175.11094743
Charge
0
InChI
InChI=1S/C10H13N3/c1-13-9-5-3-2-4-8(9)12-10(13)6-7-11/h2-5H,6-7,11H2,1H3
InChIKey
KYWISJFMAVDXJU-UHFFFAOYSA-N
Canonic Smiles
NCCc1nc2c(n1C)cccc2
Isomeric Smiles
c12c(n(c(n1)CCN)C)cccc2
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.335739
LogD (pH = 7.4)
-1.27689
Log P
0.9191277
Molar Refractivity
52.365
Polarizability
21.587425
Polar Surface Area
43.84
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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