Molecule

ID:2088

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₉N₂O₇P
Molecular Mass
322.251521
Exact Mass
322.09298759
Charge
0
InChI
InChI=1S/C11H19N2O7P/c1-11(2,3)8-6(4-7(12)10(14)15)9(13-20-8)19-5-21(16,17)18/h7H,4-5,12H2,1-3H3,(H,14,15)(H2,16,17,18)/t7-/m0/s1
InChIKey
AGSOOCUNMTYPSE-ZETCQYMHSA-N
Canonic Smiles
OC(=O)[C@H](Cc1c(noc1C(C)(C)C)OCP(=O)(O)O)N
Isomeric Smiles
CC(C)(C)c1c(C[C@H](N)C(=O)O)c(OCP(=O)(O)O)no1
Calculated Properties
JChem
Acid pKa
1.271353
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-3.9557002
LogD (pH = 7.4)
-4.5734916
Log P
-1.0965358
Molar Refractivity
72.4551
Polarizability
28.205881
Polar Surface Area
156.11
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.87
LOG S
-2.69
Solubility (Water)
6.57e-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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