Geometry & MOs

Info

ID:	313416
PubChem CID:	126614586
Reduced:	NO2C27H29 (1)
Stoich.:	AB2C27D29 (1)
Weight, g/mol:	465.145534
ΔH_f, kcal/mol:	-10.81
Dipole, Da:	2.66
IP(EA), eV:	-7.7(0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(12aS)-9-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepine

Drug info:

PubChemData

Smile

CC1C=C(O/C(=C/C2=CC=CC=C2C3C=C(C=CN3C)C4=CC(=CC(=C4)C)C)/O1)C

DOS

IR

Vibrations