Molecule

ID:4227

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₂O₇P
Molecular Mass
304.193181
Exact Mass
304.0460374
Charge
0
InChI
InChI=1S/C10H13N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h2-4,7-8H,5H2,1H3,(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1
InChIKey
XLPGURCDSRIXFL-JGVFFNPUSA-N
Canonic Smiles
O=c1[nH]c(=O)n(cc1C)[C@H]1C=C[C@H](O1)COP(=O)(O)O
Isomeric Smiles
OP(=O)(O)OC[C@H]1O[C@H](C=C1)n1cc(C)c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
1.2405522
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-2.7944655
LogD (pH = 7.4)
-3.872989
Log P
-0.35537213
Molar Refractivity
66.1892
Polarizability
25.591352
Polar Surface Area
125.4
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.98
LOG S
-1.82
Solubility (Water)
4.64e+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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