Geometry & MOs

Info

ID:	140100
PubChem CID:	52647100
Reduced:	SO2N3C17H21 (1)
Stoich.:	AB2C3D17E21 (1)
Weight, g/mol:	455.235497
ΔH_f, kcal/mol:	-32.49
Dipole, Da:	2.73
IP(EA), eV:	-8.65(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-2-(carbamoylamino)-4-methylsulfanylbutanamide

Drug info:

PubChemData

Smile

C[C@@H]1CN([C@@H](CO1)C)C(=O)C2=CC=C(C=C2)N3C=CN=C3SC

DOS

IR

Vibrations