Molecule

ID:73061

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₉
Molecular Mass
333.29126
Exact Mass
333.10598119
Charge
0
InChI
InChI=1S/C9H13NO3.C4H6O6/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;5-1(3(7)8)2(6)4(9)10/h2-4,9-13H,5H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-;1-,2-/m01/s1
InChIKey
YLXIPWWIOISBDD-NDAAPVSOSA-N
Canonic Smiles
OC(=O)[C@@H]([C@H](C(=O)O)O)O.CNC[C@@H](c1ccc(c(c1)O)O)O
Isomeric Smiles
c1(c(ccc(c1)[C@@H](O)CNC)O)O.C(=O)([C@H](O)[C@@H](O)C(=O)O)O
Calculated Properties
JChem
Acid pKa
9.69426
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-2.8488538
LogD (pH = 7.4)
-1.6309718
Log P
-0.42952928
Molar Refractivity
49.2303
Polarizability
19.213377
Polar Surface Area
72.72
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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