Geometry & MOs

Info

ID:	36515
PubChem CID:	8007860
Reduced:	NSO4C22H30 (1)
Stoich.:	ABC4D22E30 (1)
Weight, g/mol:	285.100108
ΔH_f, kcal/mol:	-176.23
Dipole, Da:	5.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753615
Charge, e:	0

Chem-info

IUPAC name:

(3-acetamidophenyl) 3-methoxybenzoate

Drug info:

PubChemData

Smile

CCCCC1=CC=C(C=C1)S(=O)(=O)N[C@H](C(=O)[O-])C23CC4CC(C2)CC(C4)C3

DOS

IR

Vibrations