Molecule

ID:121456

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₄
Molecular Mass
266.29302
Exact Mass
266.12665707
Charge
0
InChI
InChI=1S/C11H16N2.C2H2O4/c1-2-4-11(3-1)13-9-10-5-7-12-8-6-10;3-1(4)2(5)6/h5-8,11,13H,1-4,9H2;(H,3,4)(H,5,6)
InChIKey
XHPPVRHKZHLNRC-UHFFFAOYSA-N
Canonic Smiles
C1CCC(C1)NCc1ccncc1.OC(=O)C(=O)O
Isomeric Smiles
C(=O)(C(=O)O)O.n1ccc(CNC2CCCC2)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.5285647
LogD (pH = 7.4)
-0.5838799
Log P
1.668624
Molar Refractivity
53.5623
Polarizability
21.295828
Polar Surface Area
24.92
Rotatable Bonds
4
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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