Geometry & MOs

Info

ID:	43687
PubChem CID:	10321649
Reduced:	ClO3N6H21C22 (1)
Stoich.:	AB3C6D21E22 (1)
Weight, g/mol:	452.159074
ΔH_f, kcal/mol:	12.73
Dipole, Da:	4.08
IP(EA), eV:	-8.88(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-chloro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-8-(trifluoromethyl)-5H-benzo[b][1,4]benzodiazepine

Drug info:

PubChemData

Smile

CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC4C=NN(C4C=C3)C)Cl

DOS

IR

Vibrations