Geometry & MOs

Info

ID:	79601
PubChem CID:	49829689
Reduced:	ClN2O2C23H32 (1)
Stoich.:	AB2C2D23E32 (1)
Weight, g/mol:	419.149951
ΔH_f, kcal/mol:	-41.11
Dipole, Da:	2.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754175
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-4,4a,6,8-tetrahydro-3H-quinoline-3-carboxylate

Drug info:

PubChemData

Smile

CCC(C1=CC=CC=C1)OCC(C[NH+]2CCN(CC2)C3=C(C=CC(=C3)Cl)C)O

DOS

IR

Vibrations