Molecule

ID:131414

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅NO₆
Molecular Mass
221.2078
Exact Mass
221.08993721
Charge
0
InChI
InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)
InChIKey
MBLBDJOUHNCFQT-UHFFFAOYSA-N
Canonic Smiles
O=CC(C(C(C(CO)O)O)O)NC(=O)C
Isomeric Smiles
CC(=O)NC(C=O)C(C(C(CO)O)O)O
Calculated Properties
JChem
Acid pKa
11.564821
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-3.8563962
LogD (pH = 7.4)
-3.8564246
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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