Molecule

ID:24093

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₅
Molecular Mass
215.20322
Exact Mass
215.07937252
Charge
0
InChI
InChI=1S/C7H11NO.C2H2O4/c1-6(8-2)7-4-3-5-9-7;3-1(4)2(5)6/h3-6,8H,1-2H3;(H,3,4)(H,5,6)
InChIKey
RKTDYUVCAHOGFB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.CNC(c1ccco1)C
Isomeric Smiles
c1(C(NC)C)ccco1.C(=O)(O)C(=O)O
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.7686517
LogD (pH = 7.4)
-0.08376957
Log P
1.0084163
Molar Refractivity
36.1157
Polarizability
14.237279
Polar Surface Area
25.17
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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