Geometry & MOs

Info

ID:	306990
PubChem CID:	125264577
Reduced:	N3O3C12H13 (1)
Stoich.:	A3B3C12D13 (1)
Weight, g/mol:	398.141262
ΔH_f, kcal/mol:	-44.32
Dipole, Da:	4.56
IP(EA), eV:	-8.21(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[(2R)-oxolan-2-yl]methyl]-2-[[(2S)-4-oxo-3-prop-2-enyl-2H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)NC2=NC(=O)CC=N2)OC

DOS

IR

Vibrations