Molecule

ID:3344

General Information
Structure
Molecular Formula
C₄₄H₈₅NO₈P+
Molecular Mass
787.121361
Exact Mass
786.60128032
Charge
1
InChI
InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20+,23-21+/t42-/m0/s1
InChIKey
SNKAWJBJQDLSFF-OOMOHMHFSA-O
Canonic Smiles
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=C/CCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
Isomeric Smiles
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/CCCCCCCC
Calculated Properties
JChem
Acid pKa
1.8550572
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
11.191731
LogD (pH = 7.4)
11.191828
Log P
9.168228
Molar Refractivity
237.624
Polarizability
89.37557
Polar Surface Area
108.36
Rotatable Bonds
42
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.67
LOG S
-7.42
Solubility (Water)
3.14e-05 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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