Geometry & MOs

Info

ID:	405688
PubChem CID:	135075008
Reduced:	BrN3O5C28H36 (1)
Stoich.:	AB3C5D28E36 (1)
Weight, g/mol:	257.141579
ΔH_f, kcal/mol:	-167.36
Dipole, Da:	3.56
IP(EA), eV:	-9.11(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (NZ)-N-(1-phenylhept-2-ynylidene)carbamate

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N(C[C@H]([C@@H](C1=CC=CC=C1NC(=O)C2=CC(=CC=C2)Br)OC)OC)CC(C)C)NC(=O)C=C

DOS

IR

Vibrations