Molecule

ID:2500

General Information
Structure
Molecular Formula
C₇H₉FO₅
Molecular Mass
192.1417632
Exact Mass
192.04340161
Charge
0
InChI
InChI=1S/C7H9FO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h1,4-5,9-10,13H,2H2,(H,11,12)/t4-,5-,7+/m0/s1
InChIKey
DGZQZSSRYAJDAX-KZLJYQGOSA-N
Canonic Smiles
O[C@H]1C[C@](O)(C=C([C@@H]1O)F)C(=O)O
Isomeric Smiles
O[C@H]1C[C@](O)(C=C(F)[C@@H]1O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.386915
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-3.9223597
LogD (pH = 7.4)
-5.228468
Log P
-1.8222786
Molar Refractivity
39.3237
Polarizability
15.1364
Polar Surface Area
97.99
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.25
LOG S
-0.24
Solubility (Water)
1.09e+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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