Molecule

ID:74103

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O
Molecular Mass
217.267
Exact Mass
217.12151212
Charge
0
InChI
InChI=1S/C12H15N3O/c16-15-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-14-10/h16H,1-7H2
InChIKey
TVZHVEVFGFUYLP-UHFFFAOYSA-N
Canonic Smiles
O/N=C\1/CCCc2c1c1CCCCc1nn2
Isomeric Smiles
n1nc2c(c3c1CCCC3)/C(=N\O)/CCC2
Calculated Properties
JChem
Acid pKa
9.821763
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2910718
LogD (pH = 7.4)
1.2915839
Log P
1.2932482
Molar Refractivity
62.4894
Polarizability
23.00192
Polar Surface Area
58.37
Rotatable Bonds
0
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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