Molecule

ID:4920

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₉N₂O₆P
Molecular Mass
448.449221
Exact Mass
448.17632329
Charge
0
InChI
InChI=1S/C22H29N2O6P/c1-15(2)20(24-22(27)30-13-16-7-4-3-5-8-16)31(28,29)14-19(21(25)26)18-10-6-9-17(11-18)12-23/h3-11,15,19-20H,12-14,23H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t19-,20+/m0/s1
InChIKey
SFUOOKBZBVUDBC-VQTJNVASSA-N
Canonic Smiles
NCc1cccc(c1)[C@@H](C(=O)O)C[P@](=O)([C@H](C(C)C)NC(=O)OCc1ccccc1)O
Isomeric Smiles
[C@@H](C(=O)O)(c1cccc(c1)CN)C[P@](=O)([C@H](C(C)C)NC(=O)OCc1ccccc1)O
Calculated Properties
JChem
Acid pKa
1.5329543
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.09898633
LogD (pH = 7.4)
-1.857189
Log P
1.2928472
Molar Refractivity
116.954
Polarizability
46.03099
Polar Surface Area
138.95
Rotatable Bonds
11
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.01
LOG S
-4.3
Solubility (Water)
2.27e-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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