Molecule

ID:5965

General Information
Structure
MolImage
Molecular Formula
C₁₉H₃₇NO₃S
Molecular Mass
359.56698
Exact Mass
359.24941505
Charge
0
InChI
InChI=1S/C19H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)24-16-17(20)19(22)23/h17H,2-16,20H2,1H3,(H,22,23)/t17-/m0/s1
InChIKey
FRAMWPHPFIXRCP-KRWDZBQOSA-N
Canonic Smiles
CCCCCCCCCCCCCCCC(=O)SC[C@@H](C(=O)O)N
Isomeric Smiles
O=C([C@@H](N)CSC(=O)CCCCCCCCCCCCCCC)O
Calculated Properties
JChem
Acid pKa
2.0497305
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.530975
LogD (pH = 7.4)
3.4815674
Log P
3.5311592
Molar Refractivity
102.1313
Polarizability
40.93488
Polar Surface Area
80.39
Rotatable Bonds
18
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.68
LOG S
-5.97
Solubility (Water)
3.85e-04 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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