SMILES:
O=C(O)c1ccc(CCCC2SCC(=O)N2CC#CC2(O)CCCCC2)cc1Molecular Processing
Molecular formula
C22H27NO4S
Molecular weight
401.53
Exact mass
401.1661
XLogP
3.31
TPSA
77.84
H-bond donors
2
H-bond acceptors
4
Rotatable bonds
6
Heavy atoms
28
Rings
3
Aromatic rings
1
Saturated rings
2
Aliphatic rings
2
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
6
Covalent units
1
Fraction Csp3
0.545
Molar refractivity
110.11
Supplementary Information
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