Molecule

ID:3686

General Information
Structure
Molecular Formula
C₁₁H₁₆NO₇P
Molecular Mass
305.221001
Exact Mass
305.06643849
Charge
0
InChI
InChI=1S/C11H16NO7P/c1-6-2-7(4-12-11(6)14)9-3-8(13)10(19-9)5-18-20(15,16)17/h2,4,8-10,13H,3,5H2,1H3,(H,12,14)(H2,15,16,17)/t8-,9-,10+/m1/s1
InChIKey
MUWYCJQCZPFLFI-BBBLOLIVSA-N
Canonic Smiles
O[C@@H]1C[C@@H](O[C@H]1COP(=O)(O)O)c1c[nH]c(=O)c(c1)C
Isomeric Smiles
Cc1cc(c[nH]c1=O)[C@H]1C[C@@H](O)[C@H](COP(=O)(O)O)O1
Calculated Properties
JChem
Acid pKa
1.2364285
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-3.8576834
LogD (pH = 7.4)
-4.938272
Log P
-1.4179051
Molar Refractivity
68.5748
Polarizability
26.748602
Polar Surface Area
125.32
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.22
LOG S
-1.86
Solubility (Water)
4.26e+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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