Geometry & MOs

Info

ID:	323415
PubChem CID:	126674743
Reduced:	NPO14C53H86 (1)
Stoich.:	ABC14D53E86 (1)
Weight, g/mol:	315.162314
ΔH_f, kcal/mol:	-686.88
Dipole, Da:	12.71
IP(EA), eV:	-8.35(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(5-tert-butyl-2-methylphenoxy)naphthalene-1-carbonitrile

Drug info:

Smile

C[C@@H]1CC[C@H](OC1)C[C@@H](/C(=C/C=C/C=C/[C@@H](C)C[C@@H](C)C(=O)[C@@H]([C@@H](/C(=C/[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]2CCC([C@@H](C2)OC)OP(=O)(C)C)OC(=O)[C@@H]3CCCCN3C(=O)C(=O)O)/C)O)OC)/C)OC

DOS

IR

Vibrations