Molecule

ID:2945

General Information
Structure
MolImage
Molecular Formula
C₄H₉O₆P
Molecular Mass
184.084421
Exact Mass
184.01367464
Charge
0
InChI
InChI=1S/C4H9O6P/c1-2-3(4(5)6)10-11(7,8)9/h3H,2H2,1H3,(H,5,6)(H2,7,8,9)/t3-/m1/s1
InChIKey
OETAGSCBSKODFW-GSVOUGTGSA-N
Canonic Smiles
CC[C@H](C(=O)O)OP(=O)(O)O
Isomeric Smiles
CC[C@@H](OP(=O)(O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.1440302
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-4.1806126
LogD (pH = 7.4)
-6.76935
Log P
-0.07287315
Molar Refractivity
34.2367
Polarizability
13.965953
Polar Surface Area
104.06
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.43
LOG S
-0.92
Solubility (Water)
2.21e+01 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