Geometry & MOs

Info

ID:	444822
PubChem CID:	135263654
Reduced:	O3N6C31H32 (1)
Stoich.:	A3B6C31D32 (1)
Weight, g/mol:	247.157229
ΔH_f, kcal/mol:	29.53
Dipole, Da:	4.47
IP(EA), eV:	-8.8(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,4aR,8aS)-4a-ethyl-2,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile

Drug info:

PubChemData

Smile

CN(C)C1CN(C1)C(=O)CNC2=NC(=NC3=C2C=C(C=C3)C4=CC(=CC5=CC=CC=C54)O)C6CN(C6)/C=C\C=O

DOS

IR

Vibrations