Molecule

ID:6117

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₇N₂O₅P
Molecular Mass
418.423241
Exact Mass
418.1657586
Charge
0
InChI
InChI=1S/C21H27N2O5P/c1-15(22)29(27,28)14-18(12-16-8-4-2-5-9-16)20(24)23-19(21(25)26)13-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14,22H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,18-,19+/m1/s1
InChIKey
MMWNOZXGYRPSCJ-LZQZEXGQSA-N
Canonic Smiles
O=C([C@@H](C[P@](=O)([C@@H](N)C)O)Cc1ccccc1)N[C@H](C(=O)O)Cc1ccccc1
Isomeric Smiles
O=[P@](O)([C@@H](N)C)C[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
-0.03695814
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.8654454
LogD (pH = 7.4)
-2.6447725
Log P
0.46244788
Molar Refractivity
110.4328
Polarizability
43.487137
Polar Surface Area
129.72
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.13
LOG S
-4.06
Solubility (Water)
3.62e-02 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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