Molecule

ID:121476

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₅
Molecular Mass
270.28172
Exact Mass
270.12157169
Charge
0
InChI
InChI=1S/C10H16N2O.C2H2O4/c1-9(12-6-3-7-13)10-4-2-5-11-8-10;3-1(4)2(5)6/h2,4-5,8-9,12-13H,3,6-7H2,1H3;(H,3,4)(H,5,6)
InChIKey
XKMMXSZPRVRRBZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.OCCCNC(c1cccnc1)C
Isomeric Smiles
C(=O)(C(=O)O)O.c1(C(NCCCO)C)cnccc1
Calculated Properties
JChem
Acid pKa
15.933809
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.9763713
LogD (pH = 7.4)
-1.5683725
Log P
0.10035497
Molar Refractivity
52.7256
Polarizability
20.779934
Polar Surface Area
45.15
Rotatable Bonds
6
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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