Name: 4-{4-[5-(4-chloro-3-iodo-phenylcarbamoyl)-pyridin-2-yl]-piperazin-1-yl}-benzoic acid ethyl ester
SMILES:
CCOC(=O)c1ccc(N2CCN(c3ccc(C(=O)Nc4ccc(Cl)c(I)c4)cn3)CC2)cc1Molecular Processing
Molecular formula
C25H24ClIN4O3
Molecular weight
590.85
Exact mass
590.0582
XLogP
5.1
TPSA
74.77
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
6
Heavy atoms
34
Rings
4
Aromatic rings
3
Saturated rings
1
Aliphatic rings
1
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
9
Covalent units
1
Fraction Csp3
0.24
Molar refractivity
143.18
Supplementary Information
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