Molecule

ID:646

General Information
Structure
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Molecular Formula
C₈H₉NO₅
Molecular Mass
199.16076
Exact Mass
199.04807239
Charge
0
InChI
InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1
InChIKey
HZZVJAQRINQKSD-PBFISZAISA-N
Canonic Smiles
OC(=O)[C@@H]1N2[C@H](O/C/1=C\CO)CC2=O
Isomeric Smiles
O1[C@H]2N([C@H](/C/1=C/CO)C(=O)O)C(=O)C2
Calculated Properties
JChem
LogD (pH = 7.4)
-4.94
LogD (pH = 5.5)
-3.69
Log P
-1.52
Rotatable Bonds
2
H Donor
2
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
3.32
Polar Surface Area
87.07
Polarizability
18.31
Molar Refractivity
44.25
LOG S
-0.81
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
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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