C1CN(C(CN1C(=O)OCC2=CC=CC=C2)C(=O)O)C3=C(C=CC(=C3Cl)Cl)[N+](=O)[O-]
Name: 1-(2,3-dichloro-6-nitrophenyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
SMILES: C1CN(C(CN1C(=O)OCC2=CC=CC=C2)C(=O)O)C3=C(C=CC(=C3Cl)Cl)[N+](=O)[O-]

Molecular Processing

Molecular formula
C19H17Cl2N3O6
Molecular weight
454.27
Exact mass
453.0494
XLogP
3.81
TPSA
113.22
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
5
Heavy atoms
30
Rings
3
Aromatic rings
2
Saturated rings
1
Aliphatic rings
1
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
11
Covalent units
1
Fraction Csp3
0.263
Molar refractivity
110.09

Supplementary Information

InChIKey: ZAYBSDCYYIJAJC-UHFFFAOYSA-N
Synonyme
SCHEMBL5872553ZAYBSDCYYIJAJC-UHFFFAOYSA-N4-carbobenzyloxy-1-(5,6-dichloro-2-nitrophenyl)piperazine-2-carboxylic acid4-carbobenzyloxy-1-(5,6-dichloro-2-nitrophenyl) piperazine-2-carboxylic acid
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