Geometry & MOs

Info

ID:	85624
PubChem CID:	49877745
Reduced:	BrSO3N4C29H29 (1)
Stoich.:	ABC3D4E29F29 (1)
Weight, g/mol:	474.172562
ΔH_f, kcal/mol:	-67.22
Dipole, Da:	3.48
IP(EA), eV:	-8.36(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridin-2-yl]methanone

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)NC(=O)C2=C(N=C3C(=C2C4=CC=C(C=C4)Br)C(=C(S3)C(=O)NCC5CCCO5)N)C)C

DOS

IR

Vibrations