Name: trans-Methanesulfonic acid 4-{4-[(4-chloro-phenoxycarbonyl)-methyl-amino]-cyclohexyl}-but-3-ynyl ester
SMILES:
CN(C(=O)Oc1ccc(Cl)cc1)[C@H]1CC[C@H](C#CCCOS(C)(=O)=O)CC1Molecular Processing
Molecular formula
C19H24ClNO5S
Molecular weight
413.92
Exact mass
413.1064
XLogP
3.7
TPSA
72.91
H-bond donors
0
H-bond acceptors
5
Rotatable bonds
5
Heavy atoms
27
Rings
2
Aromatic rings
1
Saturated rings
1
Aliphatic rings
1
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.526
Molar refractivity
104.17
Supplementary Information
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