Geometry & MOs

Info

ID:	79713
PubChem CID:	49830086
Reduced:	ClN3O4C21H27 (1)
Stoich.:	AB3C4D21E27 (1)
Weight, g/mol:	405.194008
ΔH_f, kcal/mol:	-157.84
Dipole, Da:	3.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.030486
Charge, e:	0

Chem-info

IUPAC name:

benzyl 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate

Drug info:

PubChemData

Smile

CC(C)CC1C2C(C(=O)N(C2=O)CCCOC)[C@@]3([NH2+]1)C4=C(C=CC(=C4)Cl)NC3=O

DOS

IR

Vibrations