Geometry & MOs

Info

ID:	446124
PubChem CID:	135272531
Reduced:	O3N8H20C22 (1)
Stoich.:	A3B8C20D22 (1)
Weight, g/mol:	492.115773
ΔH_f, kcal/mol:	28.75
Dipole, Da:	8.53
IP(EA), eV:	-9.36(-1.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-hydroxynaphthalen-1-yl)-4-oxo-7-(1-prop-2-enoylazetidin-3-yl)-2-(trifluoromethyl)pyrimido[4,5-d]pyrimidine-5-carbonitrile

Drug info:

PubChemData

Smile

CC1=C(C2=C(C=C1)NN=C2)N3C(=NC4=NC(=NC(=C4C3=O)C(=O)N)C5CN(C5)C(=O)C=C)C

DOS

IR

Vibrations