Molecule

ID:6139

General Information
Structure
MolImage
Molecular Formula
C₁₇H₃₄O₆P₂
Molecular Mass
396.395782
Exact Mass
396.18306207
Charge
0
InChI
InChI=1S/C17H34O6P2/c1-3-5-7-9-11-13-15-17(24(18,19)20,25(21,22)23)16-14-12-10-8-6-4-2/h11-14H,3-10,15-16H2,1-2H3,(H2,18,19,20)(H2,21,22,23)/b13-11+,14-12+
InChIKey
PFKBXXKNHWTTCS-PHEQNACWSA-N
Canonic Smiles
CCCCC/C=C/CC(P(=O)(O)O)(P(=O)(O)O)C/C=C/CCCCC
Isomeric Smiles
CCCCC/C=C/CC(P(=O)(O)O)(P(=O)(O)O)C/C=C/CCCCC
Calculated Properties
JChem
Acid pKa
1.147557
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.5316941
LogD (pH = 7.4)
-0.70163846
Log P
4.0603213
Molar Refractivity
104.1862
Polarizability
39.968647
Polar Surface Area
115.06
Rotatable Bonds
14
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.08
LOG S
-2.4
Solubility (Water)
1.57e+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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