Molecule

ID:6369

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉NO₃S₂
Molecular Mass
325.44626
Exact Mass
325.08063547
Charge
0
InChI
InChI=1S/C15H19NO3S2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,19)/t10-,12+,13+/m1/s1
InChIKey
UQWLOWFDKAFKAP-WXHSDQCUSA-N
Canonic Smiles
SC[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)O)Sc1ccccc1)C
Isomeric Smiles
c1c(cccc1)S[C@H]1C[C@@H](C(=O)O)N(C1)C(=O)[C@H](C)CS
Calculated Properties
JChem
LogD (pH = 7.4)
-0.79
LogD (pH = 5.5)
0.82
Log P
2.41
Rotatable Bonds
5
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
3.91
Polar Surface Area
57.61
Polarizability
34.39
Molar Refractivity
86.68
LOG S
-4.29
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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