Geometry & MOs

Info

ID:	140006
PubChem CID:	52629273
Reduced:	N2S3O5C19H20 (1)
Stoich.:	A2B3C5D19E20 (1)
Weight, g/mol:	453.237604
ΔH_f, kcal/mol:	-113.38
Dipole, Da:	9.13
IP(EA), eV:	-9.43(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2S)-1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide

Drug info:

PubChemData

Smile

C1CCN(C1)S(=O)(=O)C2=CC=C(O2)CS(=O)(=O)CC3=CSC(=N3)C4=CC=CC=C4

DOS

IR

Vibrations