Geometry & MOs

Info

ID:	132562
PubChem CID:	51379557
Reduced:	FSN2O3H8C15 (1)
Stoich.:	ABC2D3E8F15 (1)
Weight, g/mol:	577.190952
ΔH_f, kcal/mol:	-25.13
Dipole, Da:	3.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.782323
Charge, e:	-1

Chem-info

IUPAC name:

(4R)-2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-3-cyano-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-olate

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)N2C(=O)/C(=C/C3=CC=CO3)/C(=NC2=S)[O-])F

DOS

IR

Vibrations