Geometry & MOs

Info

ID:	198609
PubChem CID:	79125095
Reduced:	NOC19H27 (1)
Stoich.:	ABC19D27 (1)
Weight, g/mol:	341.04153
ΔH_f, kcal/mol:	-53.11
Dipole, Da:	2.99
IP(EA), eV:	-9.23(0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2-bromophenyl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)C(C2(CCC(CC2)(C)C)C#N)O)C

DOS

IR

Vibrations