Geometry & MOs

Info

ID:	444774
PubChem CID:	135263527
Reduced:	O3N5C31H39 (1)
Stoich.:	A3B5C31D39 (1)
Weight, g/mol:	233.141579
ΔH_f, kcal/mol:	-73.13
Dipole, Da:	5.54
IP(EA), eV:	-8.46(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C(C2=CC=C(O2)C)NC(=O)CC3=NC(=CC=C3)N4CCN(CC4)C(=O)C)N5CCCCC5

DOS

IR

Vibrations