Geometry & MOs

Info

ID:	307636
PubChem CID:	125307871
Reduced:	ClO2N5H14C16 (1)
Stoich.:	AB2C5D14E16 (1)
Weight, g/mol:	446.037102
ΔH_f, kcal/mol:	27.78
Dipole, Da:	2.88
IP(EA), eV:	-9.56(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C(=O)N3C(=N2)[C@H](C(=O)N3)N=NC4=CC(=CC=C4)Cl

DOS

IR

Vibrations