Geometry & MOs

Info

ID:	307544
PubChem CID:	125307430
Reduced:	NSO3C21H25 (1)
Stoich.:	ABC3D21E25 (1)
Weight, g/mol:	504.102289
ΔH_f, kcal/mol:	-93.19
Dipole, Da:	2.5
IP(EA), eV:	-9.3(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C2C(=N[C@H]1C(=O)OC3CCCCCC3)C[C@@H](CC2=O)C4=CC=CS4

DOS

IR

Vibrations