Molecule

ID:6164

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅NO₅
Molecular Mass
217.2191
Exact Mass
217.09502259
Charge
0
InChI
InChI=1S/C9H15NO5/c1-2-3-6(9(14)15)10-7(11)4-5-8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1
InChIKey
HRAPDLBXHOBAKA-LURJTMIESA-N
Canonic Smiles
CCC[C@@H](C(=O)O)NC(=O)CCC(=O)O
Isomeric Smiles
[C@@H](C(=O)O)(CCC)NC(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.6378074
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.8852582
LogD (pH = 7.4)
-6.1592946
Log P
0.032089096
Molar Refractivity
49.9594
Polarizability
19.739775
Polar Surface Area
103.7
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.1
LOG S
-1.36
Solubility (Water)
9.55e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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