Molecule

ID:5644

General Information
Structure
Molecular Formula
C₈H₁₂ClN₂O₆P
Molecular Mass
298.617441
Exact Mass
298.01215042
Charge
0
InChI
InChI=1S/C8H12ClN2O6P/c9-6-5(7(12)11-8(13)10-6)3-1-2-4-17-18(14,15)16/h1-4H2,(H2,14,15,16)(H2,10,11,12,13)
InChIKey
DAUATIBSDSXXHA-UHFFFAOYSA-N
Canonic Smiles
Clc1[nH]c(=O)[nH]c(=O)c1CCCCOP(=O)(O)O
Isomeric Smiles
[nH]1c(=O)[nH]c(Cl)c(CCCCOP(=O)(O)O)c1=O
Calculated Properties
JChem
Acid pKa
1.8077557
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-2.3929696
LogD (pH = 7.4)
-3.081238
Log P
-0.016967952
Molar Refractivity
71.7812
Polarizability
24.121021
Polar Surface Area
124.96
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.58
LOG S
-2.33
Solubility (Water)
1.39e+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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