C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
Nombre: estramustine
SMILES: C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O

Molecular Processing

Molecular formula
C23H31Cl2NO3
Molecular weight
440.41
Exact mass
439.1681
XLogP
5.18
TPSA
49.77
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
5
Heavy atoms
29
Rings
4
Aromatic rings
1
Saturated rings
2
Aliphatic rings
3
Stereo centers
5
Undefined stereo
0
Formal charge
0
Heteroatoms
6
Covalent units
1
Fraction Csp3
0.696
Molar refractivity
116.1

Supplementary Information

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