Geometry & MOs

Info

ID:	189448
PubChem CID:	77857946
Reduced:	SN4O5C14H16 (1)
Stoich.:	AB4C5D14E16 (1)
Weight, g/mol:	459.161663
ΔH_f, kcal/mol:	-90.96
Dipole, Da:	5.14
IP(EA), eV:	-9.18(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[2-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]prop-1-enyl]-2-(4-nitrophenyl)sulfanylpyridine-3-carbonitrile

Drug info:

PubChemData

Smile

C=CCOC(=O)OC1=C(SC2N1C(=O)C2CO)CCN3C=NC=N3

DOS

IR

Vibrations