Molecule

ID:3697

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀O₇
Molecular Mass
206.1501
Exact Mass
206.04265266
Charge
0
InChI
InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7-/m0/s1
InChIKey
HHKPKXCSHMJWCF-NOWQDGDBSA-N
Canonic Smiles
OC(=O)C[C@H](C(C(=O)O)(O)C)C(=O)O
Isomeric Smiles
CC(O)([C@@H](CC(=O)O)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1668704
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-4.344318
LogD (pH = 7.4)
-8.894241
Log P
-1.0135623
Molar Refractivity
40.4294
Polarizability
16.252544
Polar Surface Area
132.13
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.87
LOG S
-0.14
Solubility (Water)
1.49e+02 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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