Name: 5-(3-cyano-propyl)-azepane-2-carboxylic acid [2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyl-tetrahydro-pyran-2-yl)-propyl]-amide
SMILES:
CSC1OC(C(NC(=O)C2CCC(CCCC#N)CCN2)C(C)Cl)C(O)C(O)C1OMolecular Processing
Molecular formula
C20H34ClN3O5S
Molecular weight
464.03
Exact mass
463.1908
XLogP
0.72
TPSA
134.84
H-bond donors
5
H-bond acceptors
8
Rotatable bonds
8
Heavy atoms
30
Rings
2
Aromatic rings
0
Saturated rings
2
Aliphatic rings
2
Stereo centers
9
Undefined stereo
9
Formal charge
0
Heteroatoms
10
Covalent units
1
Fraction Csp3
0.9
Molar refractivity
116.04
Supplementary Information
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