Molecule

ID:3889

General Information
Structure
Molecular Formula
C₇H₁₂O₅
Molecular Mass
176.16718
Exact Mass
176.06847348
Charge
0
InChI
InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5-/m0/s1
InChIKey
RNQHMTFBUSSBJQ-WHFBIAKZSA-N
Canonic Smiles
CC([C@@H]([C@@H](C(=O)O)O)C(=O)O)C
Isomeric Smiles
CC(C)[C@@H]([C@H](O)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6770577
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.9481872
LogD (pH = 7.4)
-5.033675
Log P
0.16093262
Molar Refractivity
38.5993
Polarizability
15.484841
Polar Surface Area
94.83
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.28
LOG S
-0.33
Solubility (Water)
8.33e+01 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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