Geometry & MOs

Info

ID:	391452
PubChem CID:	135005296
Reduced:	NSO2H19C21 (1)
Stoich.:	ABC2D19E21 (1)
Weight, g/mol:	330.173213
ΔH_f, kcal/mol:	9.82
Dipole, Da:	4.1
IP(EA), eV:	-8.4(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R,4aS)-1-(4-methylphenyl)-4-(1-methylpyrrol-2-yl)-4,4a-dihydro-3H-cyclohepta[b]pyridin-2-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2C(=O)C[C@H]([C@H]3C2=CC=CC=C3)C4=CC=CS4

DOS

IR

Vibrations