Molecule

ID:119256

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₅
Molecular Mass
242.22856
Exact Mass
242.09027156
Charge
0
InChI
InChI=1S/C10H14N2O5/c1-5-2-12(10(16)11-8(5)15)9-6(3-13)7(14)4-17-9/h2,6-7,9,13-14H,3-4H2,1H3,(H,11,15,16)/t6-,7+,9+/m0/s1
InChIKey
OYMWESKOJUUSJH-LKEWCRSYSA-N
Canonic Smiles
OC[C@H]1[C@H](O)CO[C@H]1n1cc(C)c(=O)[nH]c1=O
Isomeric Smiles
n1(c(=O)[nH]c(=O)c(c1)C)[C@H]1[C@H]([C@@H](CO1)O)CO
Calculated Properties
JChem
Acid pKa
9.95968
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.3384029
LogD (pH = 7.4)
-1.339573
Log P
-1.338388
Molar Refractivity
55.8474
Polarizability
22.001661
Polar Surface Area
99.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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