Molecule

ID:6194

General Information
Structure
MolImage
Molecular Formula
C₁₉H₃₇N₂O₈PS
Molecular Mass
484.544441
Exact Mass
484.20082378
Charge
0
InChI
InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m1/s1
InChIKey
JIQRMRIKUIPMRV-QGZVFWFLSA-N
Canonic Smiles
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(COP(=O)(O)O)(C)C)O
Isomeric Smiles
OP(=O)(O)OCC(C)(C)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC
Calculated Properties
JChem
Acid pKa
1.7938627
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-1.2698315
LogD (pH = 7.4)
-1.9456255
Log P
1.107139
Molar Refractivity
118.6775
Polarizability
47.00515
Polar Surface Area
162.26
Rotatable Bonds
18
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.46
LOG S
-4.09
Solubility (Water)
3.96e-02 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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