Molecule

ID:23973

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₆
Molecular Mass
271.26648
Exact Mass
271.10558727
Charge
0
InChI
InChI=1S/C10H15NO2.C2H2O4/c1-8(11-6-7-12)9-4-2-3-5-10(9)13;3-1(4)2(5)6/h2-5,8,11-13H,6-7H2,1H3;(H,3,4)(H,5,6)
InChIKey
WTODSZOWCUXMFR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.OCCNC(c1ccccc1O)C
Isomeric Smiles
c1(c(cccc1)O)C(NCCO)C.C(=O)(O)C(=O)O
Calculated Properties
JChem
Acid pKa
8.285741
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.1711302
LogD (pH = 7.4)
-0.9327363
Log P
-0.114207536
Molar Refractivity
51.998
Polarizability
20.438547
Polar Surface Area
52.49
Rotatable Bonds
5
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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