Molecule

ID:110871

General Information
Structure
MolImage
Molecular Formula
C₅H₁₃CaClNO₄P
Molecular Mass
257.665781
Exact Mass
256.98966319
Charge
0
InChI
InChI=1S/C5H14NO4P.Ca.ClH/c1-6(2,3)4-5-10-11(7,8)9;;/h4-5H2,1-3H3,(H-,7,8,9);;1H/q;+2;/p-2
InChIKey
ICVPTJCCKTXCDT-UHFFFAOYSA-L
Canonic Smiles
[O-]P(=O)(OCC[N+](C)(C)C)[O-].[Cl-].[Ca+2]
Isomeric Smiles
[Cl-].[Ca+2].C[N+](C)(C)CCOP(=O)([O-])[O-]
Calculated Properties
JChem
Acid pKa
1.1498435
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-2.8443494
LogD (pH = 7.4)
-3.9787655
Log P
-4.7858353
Molar Refractivity
50.8235
Polarizability
16.22871
Polar Surface Area
72.42
Rotatable Bonds
4
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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