Molecule

ID:2110

General Information
Structure
MolImage
Molecular Formula
C₉H₁₈NO₇P₂---
Molecular Mass
314.189242
Exact Mass
314.05585018
Charge
-3
InChI
InChI=1S/C9H21NO7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5H,4,6-8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3
InChIKey
UWHNDWYDKGVRGE-UHFFFAOYSA-K
Canonic Smiles
CN(CCC=C(C)C)CCOP(=O)(OP(=O)([O-])[O-])[O-]
Isomeric Smiles
CN(CCOP(=O)([O-])OP(=O)([O-])[O-])CCC=C(C)C
Calculated Properties
JChem
Acid pKa
1.7361045
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
-2.9331903
LogD (pH = 7.4)
-3.5435436
Log P
-1.0783386
Molar Refractivity
68.5343
Polarizability
27.831701
Polar Surface Area
125.02
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.18
LOG S
-1.12
Solubility (Water)
2.79e+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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