Molecule

ID:3172

General Information
Structure
MolImage
Molecular Formula
C₄H₅O₅-
Molecular Mass
133.0795
Exact Mass
133.01369826
Charge
-1
InChI
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1
InChIKey
BJEPYKJPYRNKOW-UWTATZPHSA-M
Canonic Smiles
OC(=O)C[C@H](C(=O)[O-])O
Isomeric Smiles
O[C@H](CC(=O)O)C(=O)[O-]
Calculated Properties
JChem
Acid pKa
3.198357
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.9168313
LogD (pH = 7.4)
-6.814561
Log P
-1.1136414
Molar Refractivity
35.7123
Polarizability
10.0031595
Polar Surface Area
97.66
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.98
LOG S
0.61
Solubility (Water)
6.13e+02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation