Molecule

ID:5884

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₈N₂O₄S
Molecular Mass
332.45882
Exact Mass
332.17697839
Charge
0
InChI
InChI=1S/C15H28N2O4S/c1-2-3-4-5-6-7-8-16-15(22)17-10-9-21-14(17)13(20)12(19)11(10)18/h10-14,18-20H,2-9H2,1H3,(H,16,22)/t10-,11+,12-,13+,14+/m0/s1
InChIKey
LFSNQOFOMJLHIW-MEBFFEOJSA-N
Canonic Smiles
CCCCCCCCNC(=S)N1[C@@H]2OC[C@H]1[C@H]([C@@H]([C@H]2O)O)O
Isomeric Smiles
S=C(N1[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC2)NCCCCCCCC
Calculated Properties
JChem
Acid pKa
12.492903
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
1.4038421
LogD (pH = 7.4)
1.4038388
Log P
1.4038525
Molar Refractivity
87.502
Polarizability
35.18674
Polar Surface Area
85.19
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.31
LOG S
-2.62
Solubility (Water)
8.05e-01 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