Geometry & MOs

Info

ID:	219068
PubChem CID:	85090434
Reduced:	SN2O8H22C28 (1)
Stoich.:	AB2C8D22E28 (1)
Weight, g/mol:	546.294116
ΔH_f, kcal/mol:	-121.16
Dipole, Da:	8.13
IP(EA), eV:	-8.83(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl N-[3-butyl-7-(cyclohexylmethyl)-6-hydroxy-5,9,13-trioxo-1,4-dioxa-8-azacyclotridec-10-yl]carbamate

Drug info:

PubChemData

Smile

CCOC(=O)C=CC1=C(N(C2=CC=CC=C21)S(=O)(=O)C3=CC=CC=C3)C=CC4=CC5=C(C=C4[N+](=O)[O-])OCO5

DOS

IR

Vibrations