Molecule

ID:5993

General Information
Structure
MolImage
Molecular Formula
C₁₇H₃₃O₈P
Molecular Mass
396.412881
Exact Mass
396.19130465
Charge
0
InChI
InChI=1S/C17H33O8P/c1-3-5-7-9-11-16(18)23-13-15(14-24-26(20,21)22)25-17(19)12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H2,20,21,22)/t15-/m1/s1
InChIKey
JAXUAGQDLYDLQB-OAHLLOKOSA-N
Canonic Smiles
CCCCCCC(=O)OC[C@@H](OC(=O)CCCCCC)COP(=O)(O)O
Isomeric Smiles
O=C(CCCCCC)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCC
Calculated Properties
JChem
Acid pKa
1.317406
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.4496337
LogD (pH = 7.4)
0.4280023
Log P
3.8772917
Molar Refractivity
95.7538
Polarizability
38.604465
Polar Surface Area
119.36
Rotatable Bonds
18
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.77
LOG S
-3.3
Solubility (Water)
2.00e-01 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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