Molecule

ID:1502

General Information
Structure
Molecular Formula
C₃₇H₇₄NO₈P
Molecular Mass
691.959121
Exact Mass
691.51520496
Charge
0
InChI
InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m0/s1
InChIKey
SLKDGVPOSSLUAI-DHUJRADRSA-N
Canonic Smiles
CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(OCCN)O
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC
Calculated Properties
JChem
Acid pKa
1.8688003
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
10.450875
LogD (pH = 7.4)
10.4499445
Log P
10.450915
Molar Refractivity
191.0039
Polarizability
77.04032
Polar Surface Area
134.38
Rotatable Bonds
39
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
8.08
LOG S
-6.86
Solubility (Water)
9.45e-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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