Molecule

ID:114062

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₃O₃
Molecular Mass
273.2872
Exact Mass
273.11134136
Charge
0
InChI
InChI=1S/C14H15N3O3/c18-14(19)13-9-12(15-16-13)10-1-3-11(4-2-10)17-5-7-20-8-6-17/h1-4,9H,5-8H2,(H,15,16)(H,18,19)
InChIKey
ULQLNEKUPDASEI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1[nH]nc(c1)c1ccc(cc1)N1CCOCC1
Isomeric Smiles
c1(cc(n[nH]1)c1ccc(N2CCOCC2)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4929504
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.22718726
LogD (pH = 7.4)
-1.601628
Log P
1.777633
Molar Refractivity
75.1464
Polarizability
28.886827
Polar Surface Area
78.45
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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