Geometry & MOs

Info

ID:	418804
PubChem CID:	135106829
Reduced:	ClN4O4C21H23 (1)
Stoich.:	AB4C4D21E23 (1)
Weight, g/mol:	331.189592
ΔH_f, kcal/mol:	-85.03
Dipole, Da:	1.02
IP(EA), eV:	-8.84(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1COC2(CCN(CC2)C3=NC=CC=N3)CN(C1=O)CC4=CC5=C(C=C4Cl)OCO5

DOS

IR

Vibrations