Molecule

ID:102714

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O₆
Molecular Mass
192.16658
Exact Mass
192.0633881
Charge
0
InChI
InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4?,5-,7+/m1/s1
InChIKey
AAWZDTNXLSGCEK-RKGSPJAZSA-N
Canonic Smiles
O[C@@H]1[C@H](O)C[C@@](CC1O)(O)C(=O)O
Isomeric Smiles
O[C@@H]1C[C@](O)(CC(O)[C@@H]1O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4612226
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-4.7242117
LogD (pH = 7.4)
-6.0818987
Log P
-2.6952899
Molar Refractivity
39.7052
Polarizability
16.201815
Polar Surface Area
118.22
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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