Geometry & MOs

Info

ID:	138804
PubChem CID:	52427336
Reduced:	NSO2C14H15 (1)
Stoich.:	ABC2D14E15 (1)
Weight, g/mol:	446.151158
ΔH_f, kcal/mol:	-51.59
Dipole, Da:	1.58
IP(EA), eV:	-9.06(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R)-2-[[(1R)-1-carboxy-2-(8-methoxy-2-methylquinolin-4-yl)sulfanylethyl]carbamoyl]cyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

CC1=NC2=CC=CC=C2C(=C1)SCCC(=O)OC

DOS

IR

Vibrations