Geometry & MOs

Info

ID:	421736
PubChem CID:	135116518
Reduced:	ON3C16H17 (1)
Stoich.:	AB3C16D17 (1)
Weight, g/mol:	365.185175
ΔH_f, kcal/mol:	5.01
Dipole, Da:	3.7
IP(EA), eV:	-9.32(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6E)-6-[4-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-methyl-1H-pyrimidin-2-ylidene]cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CC1=NC(=NC=C1C(=O)C)NC2CC3=CC=CC=C3C2

DOS

IR

Vibrations