Molecule

ID:90027

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅NO₆
Molecular Mass
221.2078
Exact Mass
221.08993721
Charge
0
InChI
InChI=1S/C8H15NO6/c1-4(12)9-7(5(13)2-10)8(15)6(14)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1
InChIKey
COOPVYPQMRXUHU-LXGUWJNJSA-N
Canonic Smiles
OC[C@H]([C@H]([C@@H]([C@H](C=O)O)NC(=O)C)O)O
Isomeric Smiles
O=C[C@H](O)[C@@H](NC(=O)C)[C@H](O)[C@H](O)CO
Calculated Properties
JChem
Acid pKa
12.252984
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-3.8563962
LogD (pH = 7.4)
-3.8564017
Log P
-3.8563957
Molar Refractivity
48.4469
Polarizability
19.496147
Polar Surface Area
127.09
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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