Geometry & MOs

Info

ID:	187086
PubChem CID:	77529924
Reduced:	ClNO2C12H18 (1)
Stoich.:	ABC2D12E18 (1)
Weight, g/mol:	371.163377
ΔH_f, kcal/mol:	-93.53
Dipole, Da:	2.9
IP(EA), eV:	-8.78(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[[2-(3-hydroxybutan-2-yl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]pyridine-2-carbonitrile

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)Cl)OCCCC(CN)O

DOS

IR

Vibrations