Geometry & MOs

Info

ID:	307637
PubChem CID:	125307872
Reduced:	SCl2O2N4H16C20 (1)
Stoich.:	AB2C2D4E16F20 (1)
Weight, g/mol:	446.037102
ΔH_f, kcal/mol:	12.6
Dipole, Da:	6.14
IP(EA), eV:	-9.13(-2.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3,4-dichlorophenyl)-2-[[(2R)-3-ethyl-4-oxo-2H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CCN1[C@H](N=C2C3=CC=CC=C3N=C2C1=O)SCC(=O)NC4=CC(=C(C=C4)Cl)Cl

DOS

IR

Vibrations