Geometry & MOs

Info

ID:	139985
PubChem CID:	52626607
Reduced:	ClSN2O2C23H25 (1)
Stoich.:	ABC2D2E23F25 (1)
Weight, g/mol:	428.132527
ΔH_f, kcal/mol:	-56.0
Dipole, Da:	6.0
IP(EA), eV:	-9.24(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R,3aS,7aS)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone

Drug info:

PubChemData

Smile

C1CC[C@@H]2[C@@H](C1)C[C@@H](N2C(=O)C3=CC(=CC=C3)Cl)C(=O)N4CCC5=C(C4)C=CS5

DOS

IR

Vibrations