Geometry & MOs

Info

ID:	325980
PubChem CID:	126685888
Reduced:	O3C17H21 (2)
Stoich.:	A3B17C21 (2)
Weight, g/mol:	442.177168
ΔH_f, kcal/mol:	-187.89
Dipole, Da:	0.2
IP(EA), eV:	-8.12(0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl-[1-(4-chlorophenyl)-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-8-yl]carbamic acid

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)/C=C/C)OCC(CC2=CC(=CC=C2)CC(COC3=C(C=CC(=C3)/C=C/C)OCC)O)O

DOS

IR

Vibrations