名称: 1-benzoyl-4-{[4-(2-butynyloxy)phenyl]sulfonyl}-1,4-diazepane-5-carboxylic acid
SMILES:
CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CCC2C(=O)O)cc1Molecular Processing
Molecular formula
C23H24N2O6S
Molecular weight
456.52
Exact mass
456.1355
XLogP
2.08
TPSA
104.22
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
6
Heavy atoms
32
Rings
3
Aromatic rings
2
Saturated rings
1
Aliphatic rings
1
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
9
Covalent units
1
Fraction Csp3
0.304
Molar refractivity
117.67
Supplementary Information
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