Molecule

ID:23960

General Information
Structure
Molecular Formula
C₁₂H₁₇NO₆
Molecular Mass
271.26648
Exact Mass
271.10558727
Charge
0
InChI
InChI=1S/C10H15NO2.C2H2O4/c11-6-10(12)8-13-7-9-4-2-1-3-5-9;3-1(4)2(5)6/h1-5,10,12H,6-8,11H2;(H,3,4)(H,5,6)
InChIKey
VMYJENYXURSTEP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.NCC(COCc1ccccc1)O
Isomeric Smiles
c1(COCC(CN)O)ccccc1.C(=O)(O)C(=O)O
Calculated Properties
JChem
Acid pKa
14.114331
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.5689003
LogD (pH = 7.4)
-1.6519777
Log P
0.42170382
Molar Refractivity
51.5374
Polarizability
20.526318
Polar Surface Area
55.48
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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