Geometry & MOs

Info

ID:	44196
PubChem CID:	10501899
Reduced:	ClN3O3C22H24 (1)
Stoich.:	AB3C3D22E24 (1)
Weight, g/mol:	414.152597
ΔH_f, kcal/mol:	-47.5
Dipole, Da:	2.49
IP(EA), eV:	-8.88(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-diacetyloxy-5-(2-oxoethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate

Drug info:

PubChemData

Smile

CN1C(=O)C(=C(C=N1)Cl)N(CCC(C2=CC=C(C=C2)OC)O)CC3=CC=CC=C3

DOS

IR

Vibrations