Geometry & MOs

Info

ID:	159170
PubChem CID:	57264288
Reduced:	ClNSO4H16C19 (1)
Stoich.:	ABCD4E16F19 (1)
Weight, g/mol:	395.257277
ΔH_f, kcal/mol:	-92.76
Dipole, Da:	4.74
IP(EA), eV:	-8.93(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethyl azepane-2-carboxylate

Drug info:

PubChemData

Smile

CC(C(=O)CC(=O)C)OC1=CC=C(C=C1)OC2=NC3=C(S2)C=C(C=C3)Cl

DOS

IR

Vibrations