Geometry & MOs

Info

ID:	327648
PubChem CID:	126690621
Reduced:	SO3C10H16 (1)
Stoich.:	AB3C10D16 (1)
Weight, g/mol:	576.286719
ΔH_f, kcal/mol:	-142.6
Dipole, Da:	2.06
IP(EA), eV:	-8.82(0.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-chloro-1-ethyl-4-[1-[(3Z)-3-[7-(2-hydroxypropan-2-yl)-1,10a-dihydrochromeno[2,3-b]pyridin-5-ylidene]propyl]pyrrolidin-3-yl]-3,5,5a,9a-tetrahydro-1,4-benzodiazepin-2-one

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)OC1CSCC=C1

DOS

IR

Vibrations