Molecule

ID:134652

General Information
Structure
MolImage
Molecular Formula
C₉₅H₁₉₄N₁₀O₄₄Si₈
Molecular Mass
2405.28146
Exact Mass
2403.14045179
Charge
0
InChI
InChI=1S/C95H194N10O44Si8/c1-118-150(119-2,120-3)76-26-68-142-88(110)38-56-102(57-39-89(111)143-69-27-77-151(121-4,122-5)123-6)64-46-96-84(106)34-52-100(53-35-85(107)97-47-65-103(58-40-90(112)144-70-28-78-152(124-7,125-8)126-9)59-41-91(113)145-71-29-79-153(127-10,128-11)129-12)50-25-51-101(54-36-86(108)98-48-66-104(60-42-92(114)146-72-30-80-154(130-13,131-14)132-15)61-43-93(115)147-73-31-81-155(133-16,134-17)135-18)55-37-87(109)99-49-67-105(62-44-94(116)148-74-32-82-156(136-19,137-20)138-21)63-45-95(117)149-75-33-83-157(139-22,140-23)141-24/h25-83H2,1-24H3,(H,96,106)(H,97,107)(H,98,108)(H,99,109)
InChIKey
FLJGEUIAMXGTDP-UHFFFAOYSA-N
Canonic Smiles
CO[Si](CCCOC(=O)CCN(CCC(=O)OCCC[Si](OC)(OC)OC)CCNC(=O)CCN(CCC(=O)NCCN(CCC(=O)OCCC[Si](OC)(OC)OC)CCC(=O)OCCC[Si](OC)(OC)OC)CCCN(CCC(=O)NCCN(CCC(=O)OCCC[Si](OC)(OC)OC)CCC(=O)OCCC[Si](OC)(OC)OC)CCC(=O)NCCN(CCC(=O)OCCC[Si](OC)(OC)OC)CCC(=O)OCCC[Si](OC)(OC)OC)(OC)OC
Isomeric Smiles
CO[Si](CCCOC(=O)CCN(CCC(=O)OCCC[Si](OC)(OC)OC)CCNC(=O)CCN(CCCN(CCC(=O)NCCN(CCC(=O)OCCC[Si](OC)(OC)OC)CCC(=O)OCCC[Si](OC)(OC)OC)CCC(=O)NCCN(CCC(=O)OCCC[Si](OC)(OC)OC)CCC(=O)OCCC[Si](OC)(OC)OC)CCC(=O)NCCN(CCC(=O)OCCC[Si](OC)(OC)OC)CCC(=O)OCCC[Si](OC)(OC)OC)(OC)OC
Calculated Properties
JChem
Acid pKa
15.261626
H Acceptors
42
H Donor
4
LogD (pH = 5.5)
-18.077253
LogD (pH = 7.4)
-8.025785
Log P
-1.6323
Molar Refractivity
545.275
Polarizability
236.86566
Polar Surface Area
567.76
Rotatable Bonds
116
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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