Geometry & MOs

Info

ID:	132668
PubChem CID:	51396788
Reduced:	N2O5C20H31 (1)
Stoich.:	A2B5C20D31 (1)
Weight, g/mol:	343.067187
ΔH_f, kcal/mol:	-191.62
Dipole, Da:	7.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755076
Charge, e:	-1

Chem-info

IUPAC name:

(4S)-4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-2-sulfanyl-6,8-dihydro-4H-quinolin-5-olate

Drug info:

PubChemData

Smile

CC[C@@H](CO)[NH2+]C[C@H](COC1=CC2=C(C=C1)N(C(=C2C(=O)OCC)C)C)O

DOS

IR

Vibrations