Molecule

ID:73263

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉NO₁₀
Molecular Mass
337.27996
Exact Mass
337.10089581
Charge
0
InChI
InChI=1S/C8H11NO3.C4H6O6.H2O/c9-4-8(12)5-1-2-6(10)7(11)3-5;5-1(3(7)8)2(6)4(9)10;/h1-3,8,10-12H,4,9H2;1-2,5-6H,(H,7,8)(H,9,10);1H2/t8-;1-,2-;/m01./s1
InChIKey
LNBCGLZYLJMGKP-LUDZCAPTSA-N
Canonic Smiles
OC(=O)[C@@H]([C@H](C(=O)O)O)O.NC[C@@H](c1ccc(c(c1)O)O)O.O
Isomeric Smiles
c1(c(ccc(c1)[C@H](CN)O)O)O.OC(=O)[C@@H]([C@H](C(=O)O)O)O.O
Calculated Properties
JChem
Acid pKa
9.500885
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-3.0654356
LogD (pH = 7.4)
-1.8244592
Log P
-0.6835134
Molar Refractivity
44.4557
Polarizability
17.37873
Polar Surface Area
86.71
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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