Molecule

ID:5525

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₂NO₆P
Molecular Mass
343.312041
Exact Mass
343.11847406
Charge
0
InChI
InChI=1S/C15H22NO6P/c1-2-3-9-14(16-13(17)10-11-15(18)19)23(20,21)22-12-7-5-4-6-8-12/h4-8,14H,2-3,9-11H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t14-/m1/s1
InChIKey
FJQWWGCHPFSERW-CQSZACIVSA-N
Canonic Smiles
CCCC[C@@H]([P@](=O)(Oc1ccccc1)O)NC(=O)CCC(=O)O
Isomeric Smiles
[C@@H](CCCC)(NC(=O)CCC(=O)O)[P@@](=O)(O)Oc1ccccc1
Calculated Properties
JChem
Acid pKa
1.5151086
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.0299575
LogD (pH = 7.4)
-3.738885
Log P
1.7017365
Molar Refractivity
83.5122
Polarizability
33.14498
Polar Surface Area
112.93
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.46
LOG S
-2.71
Solubility (Water)
6.71e-01 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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