Geometry & MOs

Info

ID:	233587
PubChem CID:	91145538
Reduced:	SO18N19C69H101 (1)
Stoich.:	AB18C19D69E101 (1)
Weight, g/mol:	369.241627
ΔH_f, kcal/mol:	-756.57
Dipole, Da:	11.84
IP(EA), eV:	-8.59(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-benzoyl-N-phenylpiperazine-1-carboxamide;ethane

Drug info:

Smile

CC1=C(C=CC(=C1)C(=O)N[C@@H](CC2=CN(C3=CC=CC=C32)C(=O)[C@H](CCC(=O)N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC4=CN=CN4)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)CN5CCN(CCN(CCN(CC5)CC(=O)O)CC(=O)O)CC(=O)O

DOS

IR

Vibrations