Geometry & MOs

Info

ID:	398731
PubChem CID:	135035133
Reduced:	O5C18H22 (1)
Stoich.:	A5B18C22 (1)
Weight, g/mol:	181.063997
ΔH_f, kcal/mol:	-177.77
Dipole, Da:	4.83
IP(EA), eV:	-8.48(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(cyanomethyl)indole-2-carbonitrile

Drug info:

PubChemData

Smile

CCOC(=O)C[C@@]1(CCC(=O)C=C1)C2=CC(=C(C=C2)OC)OC

DOS

IR

Vibrations