Geometry & MOs

Info

ID:	325987
PubChem CID:	126685908
Reduced:	O4C7H16 (1)
Stoich.:	A4B7C16 (1)
Weight, g/mol:	499.098411
ΔH_f, kcal/mol:	-199.16
Dipole, Da:	3.99
IP(EA), eV:	-10.09(1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[(9S)-7-(2-cyanophenyl)-4-(methoxysulfonylmethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

Drug info:

PubChemData

Smile

CCC(C(C(CO)OC)O)O

DOS

IR

Vibrations