Geometry & MOs

Info

ID:	88801
PubChem CID:	49956876
Reduced:	N3O3C23H29 (1)
Stoich.:	A3B3C23D29 (1)
Weight, g/mol:	546.13002
ΔH_f, kcal/mol:	-91.22
Dipole, Da:	5.19
IP(EA), eV:	-8.74(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-bromo-4-(3-methylbutoxy)-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide

Drug info:

PubChemData

Smile

CCC(C)OC1=CC=CC(=C1)C(=O)NC2=CC=CC(=C2)C(=O)N3CCN(CC3)C

DOS

IR

Vibrations