Geometry & MOs

Info

ID:	399385
PubChem CID:	135039974
Reduced:	N3O3C10H12 (1)
Stoich.:	A3B3C10D12 (1)
Weight, g/mol:	236.120115
ΔH_f, kcal/mol:	-6.29
Dipole, Da:	2.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.879388
Charge, e:	0

Chem-info

IUPAC name:

1-methoxy-4-(3-phenylbut-1-ynyl)benzene

Drug info:

PubChemData

Smile

CCOC(=O)[C@H]([C@@H](C1=C[CH-]C=C1)N=[N+]=[N-])O

DOS

IR

Vibrations