Geometry & MOs

Info

ID:	421794
PubChem CID:	135116626
Reduced:	SN2O4C16H22 (1)
Stoich.:	AB2C4D16E22 (1)
Weight, g/mol:	336.12407
ΔH_f, kcal/mol:	-146.99
Dipole, Da:	3.14
IP(EA), eV:	-9.93(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aS,8aS)-7-(3-chlorobenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

Drug info:

PubChemData

Smile

CNS(=O)(=O)C1=CC=C(C=C1)CCC(=O)N[C@H]2C[C@H]3[C@@H]2CCO3

DOS

IR

Vibrations