Molecule

ID:75010

General Information
Structure
Molecular Formula
C₁₂H₂₄Cl₃NO₈P₂
Molecular Mass
478.627382
Exact Mass
477.00427303
Charge
0
InChI
InChI=1S/C12H24Cl3NO8P2/c1-5-21-25(18,22-6-2)11(26(19,23-7-3)24-8-4)16-10(17)20-9-12(13,14)15/h11H,5-9H2,1-4H3,(H,16,17)
InChIKey
BRJDIQQHRGQVQP-UHFFFAOYSA-N
Canonic Smiles
CCOP(=O)(C(P(=O)(OCC)OCC)NC(=O)OCC(Cl)(Cl)Cl)OCC
Isomeric Smiles
P(=O)(C(P(=O)(OCC)OCC)NC(=O)OCC(Cl)(Cl)Cl)(OCC)OCC
Calculated Properties
JChem
Acid pKa
10.323375
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.578212
LogD (pH = 7.4)
3.5777447
Log P
3.578218
Molar Refractivity
99.3259
Polarizability
40.20838
Polar Surface Area
109.39
Rotatable Bonds
14
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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