Molecule

ID:6021

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₅N₂O₇PS
Molecular Mass
454.518461
Exact Mass
454.1902591
Charge
0
InChI
InChI=1S/C18H35N2O7PS/c1-4-5-6-7-8-15(22)29-12-11-19-14(21)9-10-20-17(24)16(23)18(2,3)13-27-28(25)26/h16,23,28H,4-13H2,1-3H3,(H,19,21)(H,20,24)(H,25,26)/t16-/m0/s1
InChIKey
IPSBILXXAVXCDA-INIZCTEOSA-N
Canonic Smiles
CCCCCCC(=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)CCCCCC
Calculated Properties
JChem
Acid pKa
2.1816547
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-1.9959091
LogD (pH = 7.4)
-2.031923
Log P
0.2314
Molar Refractivity
111.9967
Polarizability
44.674786
Polar Surface Area
142.03
Rotatable Bonds
17
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.4
LOG S
-3.89
Solubility (Water)
5.84e-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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