Geometry & MOs

Info

ID:	46922
PubChem CID:	10528411
Reduced:	ClBr2N3C18H18 (1)
Stoich.:	AB2C3D18E18 (1)
Weight, g/mol:	471.134969
ΔH_f, kcal/mol:	63.57
Dipole, Da:	0.71
IP(EA), eV:	-8.88(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methoxybenzamide

Drug info:

PubChemData

Smile

C1CC2=C(C=CC(=C2Br)Cl)[C@H](C3=C1C=C(C=N3)Br)N4CCNCC4

DOS

IR

Vibrations