Geometry & MOs

Info

ID:	423730
PubChem CID:	135120114
Reduced:	SN2O2C15H16 (1)
Stoich.:	AB2C2D15E16 (1)
Weight, g/mol:	664.337319
ΔH_f, kcal/mol:	-28.26
Dipole, Da:	4.22
IP(EA), eV:	-8.86(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4R,7S,10R)-4-benzyl-10-methyl-7-(2-methylpropyl)-2,5,8,11-tetraoxo-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]benzonitrile

Drug info:

PubChemData

Smile

C1CN(CC1C(=O)O)CC2=NC(=CS2)C3=CC=CC=C3

DOS

IR

Vibrations