Molecule

ID:3756

General Information
Structure
MolImage
Molecular Formula
C₂₁H₄₄NO₉P
Molecular Mass
485.549121
Exact Mass
485.27536862
Charge
0
InChI
InChI=1S/C21H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(24)29-15-18(23)16-30-32(27,28)31-17-19(22)21(25)26/h18-20,23-24H,2-17,22H2,1H3,(H,25,26)(H,27,28)/t18-,19-,20+/m0/s1
InChIKey
RPZLJDFLPRHXGM-SLFFLAALSA-N
Canonic Smiles
CCCCCCCCCCCCCC[C@@H](OC[C@@H](CO[P@@](=O)(OC[C@@H](C(=O)O)N)O)O)O
Isomeric Smiles
CCCCCCCCCCCCCC[C@H](O)OC[C@H](O)CO[P@](=O)(O)OC[C@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
1.5080082
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-0.7558473
LogD (pH = 7.4)
-1.0647229
Log P
1.9557366
Molar Refractivity
120.0271
Polarizability
48.643467
Polar Surface Area
168.77
Rotatable Bonds
23
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.47
LOG S
-4.84
Solubility (Water)
7.07e-03 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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