Geometry & MOs

Info

ID:	42970
PubChem CID:	10317460
Reduced:	NO3C24H27 (1)
Stoich.:	AB3C24D27 (1)
Weight, g/mol:	377.199094
ΔH_f, kcal/mol:	-80.23
Dipole, Da:	2.88
IP(EA), eV:	-8.09(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-cyanophenyl) (2S)-2-heptyl-3,4-dihydro-2H-chromene-6-carboxylate

Drug info:

PubChemData

Smile

CCCCCC1CC2=C(C=CC(=C2)OC)C3=C(C4=C(N13)C=C(C=C4)OC)C=O

DOS

IR

Vibrations