Molecule

ID:89929

General Information
Structure
Molecular Formula
C₈H₁₃NO₆
Molecular Mass
219.19192
Exact Mass
219.07428714
Charge
0
InChI
InChI=1S/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/t4-,5+,6+,7+/m1/s1
InChIKey
NELQYZRSPDCGRQ-BWBBJGPYSA-N
Canonic Smiles
OC[C@H]1OC(=O)[C@H]([C@@H]([C@H]1O)O)NC(=O)C
Isomeric Smiles
OC[C@@H]1[C@@H]([C@H]([C@@H](C(=O)O1)NC(=O)C)O)O
Calculated Properties
JChem
Acid pKa
11.598224
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-3.0333087
LogD (pH = 7.4)
-3.0333328
Log P
-3.0333083
Molar Refractivity
45.8801
Polarizability
18.871698
Polar Surface Area
116.09
Rotatable Bonds
2
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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