Molecule

ID:70020

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁NO₈
Molecular Mass
307.29704
Exact Mass
307.12671664
Charge
0
InChI
InChI=1S/C8H15NO2.C4H6O6/c1-2-11-8(10)7-4-3-5-9-6-7;5-1(3(7)8)2(6)4(9)10/h7,9H,2-6H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t7-;1-,2-/m00/s1
InChIKey
HHPGQKZOPPDLNH-ZZQRGORHSA-N
Canonic Smiles
OC(=O)[C@H]([C@@H](C(=O)O)O)O.CCOC(=O)[C@H]1CCCNC1
Isomeric Smiles
N1C[C@H](CCC1)C(=O)OCC.C(=O)([C@@H](O)[C@H](O)C(=O)O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.586615
LogD (pH = 7.4)
-1.3031387
Log P
0.53884166
Molar Refractivity
42.439
Polarizability
17.03371
Polar Surface Area
38.33
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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