Molecule

ID:1987

General Information
Structure
Molecular Formula
C₇H₁₃N₂O₈P--
Molecular Mass
284.160481
Exact Mass
284.04095202
Charge
-2
InChI
InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/p-2/t3-,5-,6+,7+/m0/s1
InChIKey
OBQMLSFOUZUIOB-DOAVWBMOSA-L
Canonic Smiles
NCC(=O)N[C@@H]1O[C@H]([C@@H]([C@H]1O)O)COP(=O)([O-])[O-]
Isomeric Smiles
NCC(=O)N[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
1.2255745
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-4.7189775
LogD (pH = 7.4)
-5.870644
Log P
-4.650617
Molar Refractivity
53.0514
Polarizability
22.762661
Polar Surface Area
177.23
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.48
LOG S
-0.78
Solubility (Water)
5.33e+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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