Geometry & MOs

Info

ID:	308350
PubChem CID:	125326269
Reduced:	N5O8C16H19 (1)
Stoich.:	A5B8C16D19 (1)
Weight, g/mol:	421.146013
ΔH_f, kcal/mol:	-266.26
Dipole, Da:	7.0
IP(EA), eV:	-9.88(-1.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (2R)-2-[[(2S)-3-(3,5-dimethylphenyl)-4-oxo-2H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate

Drug info:

PubChemData

Smile

CC(=O)OC[C@H]1[C@@H]([C@@H]([C@H](O1)N2CN=C3C2=NC(=O)N=C3N)OC(=O)C)OC(=O)C

DOS

IR

Vibrations