Molecule

ID:4872

General Information
Structure
Molecular Formula
C₁₆H₃₈O₆P₃+
Molecular Mass
419.390603
Exact Mass
419.18812383
Charge
1
InChI
InChI=1S/C16H37O6P3/c1-4-5-6-7-8-9-10-11-12-13-14-23(2,3)15-16(24(17,18)19)25(20,21)22/h16H,4-15H2,1-3H3,(H3-,17,18,19,20,21,22)/p+1
InChIKey
QCMHKGWUOSRYCF-UHFFFAOYSA-O
Canonic Smiles
CCCCCCCCCCCC[P+](CC(P(=O)(O)O)P(=O)(O)O)(C)C
Isomeric Smiles
CCCCCCCCCCCC[P+](C)(C)CC(P(=O)(O)O)P(=O)(O)O
Calculated Properties
JChem
Acid pKa
1.1528982
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-1.8240036
LogD (pH = 7.4)
-1.9923469
Log P
2.7676911
Molar Refractivity
104.3088
Polarizability
41.73699
Polar Surface Area
115.06
Rotatable Bonds
15
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.02
LOG S
-3.6
Solubility (Water)
1.14e-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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