Molecule

ID:127590

General Information
Structure
MolImage
Molecular Formula
C₇H₁₅N₂O₈P
Molecular Mass
286.176361
Exact Mass
286.05660208
Charge
0
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)/t3-,5-,6-,7-/m1/s1
InChIKey
OBQMLSFOUZUIOB-SHUUEZRQSA-N
Canonic Smiles
NCC(=O)N[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O
Isomeric Smiles
C([C@@H]1[C@H]([C@H]([C@@H](O1)NC(=O)CN)O)O)OP(=O)(O)O
Calculated Properties
JChem
Acid pKa
1.2255745
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-4.7189775
LogD (pH = 7.4)
-5.870644
Log P
-4.650617
Molar Refractivity
55.2948
Polarizability
23.001019
Polar Surface Area
171.57
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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