Molecule

ID:15964

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₃
Molecular Mass
249.2658
Exact Mass
249.11134136
Charge
0
InChI
InChI=1S/C12H15N3O3/c1-2-11-12(18-8-7-17-11)9-10(1)13-14-15-3-5-16-6-4-15/h1-2,9H,3-8H2/b14-13+
InChIKey
HBOBHEUYWXOTDX-BUHFOSPRSA-N
Canonic Smiles
O1CCN(CC1)/N=N/c1ccc2c(c1)OCCO2
Isomeric Smiles
C1CN(CCO1)/N=N/c1cc2c(cc1)OCCO2
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
1.6614274
LogD (pH = 7.4)
1.6614314
Log P
1.6614316
Molar Refractivity
68.828
Polarizability
25.101566
Polar Surface Area
55.65
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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