Molecule

ID:3503

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄O₅
Molecular Mass
178.18306
Exact Mass
178.08412355
Charge
0
InChI
InChI=1S/C7H14O5/c1-3-4(8)5(9)6(11-2)7(10)12-3/h3-10H,1-2H3/t3-,4-,5+,6+,7-/m0/s1
InChIKey
YLAMTMNJXPWCQN-TYDWOXHJSA-N
Canonic Smiles
CO[C@H]1[C@@H](O)O[C@H]([C@@H]([C@H]1O)O)C
Isomeric Smiles
CO[C@H]1[C@@H](O)O[C@@H](C)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
11.331139
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.2425034
LogD (pH = 7.4)
-1.2425536
Log P
-1.2425027
Molar Refractivity
39.1309
Polarizability
16.30861
Polar Surface Area
79.15
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.65
LOG S
0.61
Solubility (Water)
7.23e+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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