Molecule

ID:6020

General Information
Structure
MolImage
Molecular Formula
C₁₇H₃₃N₂O₇PS
Molecular Mass
440.491881
Exact Mass
440.17460904
Charge
0
InChI
InChI=1S/C17H33N2O7PS/c1-4-5-6-7-14(21)28-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-26-27(24)25/h15,22,27H,4-12H2,1-3H3,(H,18,20)(H,19,23)(H,24,25)/t15-/m0/s1
InChIKey
RXYQLYCKZTXHTF-HNNXBMFYSA-N
Canonic Smiles
CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)O)(C)C)O
Isomeric Smiles
OP(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC
Calculated Properties
JChem
Acid pKa
2.1816547
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-2.392209
LogD (pH = 7.4)
-2.4282231
Log P
-0.1649
Molar Refractivity
107.3957
Polarizability
42.85063
Polar Surface Area
142.03
Rotatable Bonds
16
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.87
LOG S
-3.81
Solubility (Water)
6.86e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation