Molecule

ID:134427

General Information
Structure
MolImage
Molecular Formula
C₁₂H₃₂N₄O₁₂P₄
Molecular Mass
548.297124
Exact Mass
548.096719
Charge
0
InChI
InChI=1S/C12H32N4O12P4/c17-29(18,19)9-13-1-2-14(10-30(20,21)22)5-6-16(12-32(26,27)28)8-7-15(4-3-13)11-31(23,24)25/h1-12H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)
InChIKey
RCXMQNIDOFXYDO-UHFFFAOYSA-N
Canonic Smiles
OP(=O)(CN1CCN(CCN(CCN(CC1)CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O)O
Isomeric Smiles
C1CN(CCN(CCN(CCN1CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
Calculated Properties
JChem
Acid pKa
0.9558138
H Acceptors
16
H Donor
8
LogD (pH = 7.4)
-13.952781
Log P
-4.4027715
Molar Refractivity
114.3832
Polarizability
45.728672
Polar Surface Area
243.08
Rotatable Bonds
8
Lipinski's Rule of Five
false
LogD (pH = 5.5)
-13.591109
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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