Molecule

ID:4600

General Information
Structure
Molecular Formula
C₉H₉FO₄
Molecular Mass
200.1637632
Exact Mass
200.04848699
Charge
0
InChI
InChI=1S/C9H9FO4/c10-6-3-1-5(2-4-6)7(11)8(12)9(13)14/h1-4,7-8,11-12H,(H,13,14)/t7-,8-/m0/s1
InChIKey
DWYLYIVEFVSGCP-YUMQZZPRSA-N
Canonic Smiles
O[C@H]([C@@H](C(=O)O)O)c1ccc(cc1)F
Isomeric Smiles
c1cc(ccc1[C@H](O)[C@@H](C(=O)O)O)F
Calculated Properties
JChem
Acid pKa
3.2706776
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.8024422
LogD (pH = 7.4)
-3.0239463
Log P
0.40820265
Molar Refractivity
44.8827
Polarizability
17.45292
Polar Surface Area
77.76
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.28
LOG S
-1.43
Solubility (Water)
7.39e+00 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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