Geometry & MOs

Info

ID:	422251
PubChem CID:	135117502
Reduced:	ClNO5C21H32 (1)
Stoich.:	ABC5D21E32 (1)
Weight, g/mol:	340.130218
ΔH_f, kcal/mol:	-233.19
Dipole, Da:	4.18
IP(EA), eV:	-8.34(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C(=C1)CN2CCC3(CC2)C[C@]([C@H](CO3)O)(C)O)Cl)OCC

DOS

IR

Vibrations