Molecule

ID:112900

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₈N₂O₄S
Molecular Mass
368.49092
Exact Mass
368.17697839
Charge
0
InChI
InChI=1S/C18H28N2O4S/c1-11(2)9-18(16(22)23-6)10-12(15(21)24-17(3,4)5)13(20-18)14-19-7-8-25-14/h7-8,11-13,20H,9-10H2,1-6H3/t12?,13-,18+/m0/s1
InChIKey
WDPJTJAGOLEPPX-QLYHWAPBSA-N
Canonic Smiles
COC(=O)[C@@]1(CC(C)C)CC([C@H](N1)c1nccs1)C(=O)OC(C)(C)C
Isomeric Smiles
[C@@]1(N[C@@H](C(C(=O)OC(C)(C)C)C1)c1nccs1)(C(=O)OC)CC(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.9296112
LogD (pH = 7.4)
2.981815
Log P
2.982523
Molar Refractivity
94.7742
Polarizability
38.101784
Polar Surface Area
77.52
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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