Geometry & MOs

Info

ID:	176501
PubChem CID:	76061772
Reduced:	N5O5C25H34 (1)
Stoich.:	A5B5C25D34 (1)
Weight, g/mol:	438.37091
ΔH_f, kcal/mol:	-155.49
Dipole, Da:	7.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.297604
Charge, e:	0

Chem-info

IUPAC name:

ethyl 7-[2-[3-(1,1-dihydroxypropyl)-4,4-dimethyloctylidene]cyclopentyl]heptanoate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)C(CCCN)OC1=CC=C(C=C1)C=CC2=[N+](C3C(=N2)N(C(=O)N(C3=O)C)C)C

DOS

IR

Vibrations