Geometry & MOs

Info

ID:	234530
PubChem CID:	92298620
Reduced:	BrNOH8C12 (2)
Stoich.:	ABCD8E12 (2)
Weight, g/mol:	538.177168
ΔH_f, kcal/mol:	40.29
Dipole, Da:	3.48
IP(EA), eV:	-9.89(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R,3aS)-1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3([C@H]4[C@H](C2(C5=CC=CC=C53)Br)C(=O)N(C4=O)CC6=CN=CC=C6)Br

DOS

IR

Vibrations