Molecule

ID:6365

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₇N₂O₈P
Molecular Mass
478.432141
Exact Mass
478.15050246
Charge
0
InChI
InChI=1S/C22H27N2O8P/c1-15(23-22(28)31-14-18-11-7-4-8-12-18)20(25)24-16(2)33(29,30)32-19(21(26)27)13-17-9-5-3-6-10-17/h3-12,15-16,19H,13-14H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t15-,16+,19-/m0/s1
InChIKey
UPJNMOBJDSFRTI-FCEWJHQRSA-N
Canonic Smiles
O=C(N[C@H](C(=O)N[C@H]([P@](=O)(O[C@H](C(=O)O)Cc1ccccc1)O)C)C)OCc1ccccc1
Isomeric Smiles
C(=O)(O)[C@H](Cc1ccccc1)O[P@](=O)(O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
0.8442411
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-1.4515146
LogD (pH = 7.4)
-3.1338668
Log P
2.3451416
Molar Refractivity
117.9016
Polarizability
46.516586
Polar Surface Area
151.26
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.35
LOG S
-4.41
Solubility (Water)
1.87e-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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