Molecule

ID:54186

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₂
Molecular Mass
235.28228
Exact Mass
235.1320768
Charge
0
InChI
InChI=1S/C12H17N3O2/c13-12(14-16)11(10-4-2-1-3-5-10)15-6-8-17-9-7-15/h1-5,11,16H,6-9H2,(H2,13,14)
InChIKey
AQRTZFFNNHGAHH-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/C(c1ccccc1)N1CCOCC1)\N
Isomeric Smiles
c1(C(/C(=N/O)/N)N2CCOCC2)ccccc1
Calculated Properties
JChem
Acid pKa
10.092719
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.75923073
LogD (pH = 7.4)
0.5272434
Log P
0.64578557
Molar Refractivity
65.2711
Polarizability
25.4205
Polar Surface Area
71.08
Rotatable Bonds
3
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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