Name: t-butyl 4-(3-(3-chlorobenzylamino)-4-nitrophenyl)piperazine-1-carboxylate
SMILES:
CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccc(Cl)c3)c2)CC1Molecular Processing
Molecular formula
C22H27ClN4O4
Molecular weight
446.94
Exact mass
446.1721
XLogP
4.92
TPSA
87.95
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
5
Heavy atoms
31
Rings
3
Aromatic rings
2
Saturated rings
1
Aliphatic rings
1
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
9
Covalent units
1
Fraction Csp3
0.409
Molar refractivity
121.9
Supplementary Information
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