이름: α-[2-chloro-4-fluoro-5-(4-methoxypyrazolidinyl-thiocarbonylamino)-phenylthio]-acetic acid methyl ester
SMILES:
COC(=O)CSc1cc(NC(=S)N2CC(OC)CN2)c(F)cc1ClMolecular Processing
Molecular formula
C14H17ClFN3O3S2
Molecular weight
393.89
Exact mass
393.0384
XLogP
2.28
TPSA
62.83
H-bond donors
2
H-bond acceptors
6
Rotatable bonds
5
Heavy atoms
24
Rings
2
Aromatic rings
1
Saturated rings
1
Aliphatic rings
1
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
10
Covalent units
1
Fraction Csp3
0.429
Molar refractivity
95.88
Supplementary Information
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