Molecule

ID:6225

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂NO₅P
Molecular Mass
339.323341
Exact Mass
339.12355944
Charge
0
InChI
InChI=1S/C16H22NO5P/c1-17-11-8-9-13(17)15(16(18)21-2)14(10-11)22-23(19,20)12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3,(H,19,20)/t11-,13+,14-,15+/m0/s1
InChIKey
WJTKWTJTOSZMKO-PMOUVXMZSA-N
Canonic Smiles
COC(=O)[C@H]1[C@H](C[C@H]2N([C@@H]1CC2)C)O[P@](=O)(c1ccccc1)O
Isomeric Smiles
[C@H]1([C@@H]2N(C)[C@@H](CC2)C[C@@H]1O[P@@](=O)(O)c1ccccc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
2.1227484
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.3312204
LogD (pH = 7.4)
-0.34417346
Log P
-0.33149356
Molar Refractivity
84.8058
Polarizability
34.02045
Polar Surface Area
76.07
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.91
LOG S
-1.55
Solubility (Water)
9.49e+00 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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