Geometry & MOs

Info

ID:	314268
PubChem CID:	126621095
Reduced:	SC10H20 (1)
Stoich.:	AB10C20 (1)
Weight, g/mol:	487.177503
ΔH_f, kcal/mol:	-45.13
Dipole, Da:	2.16
IP(EA), eV:	-8.87(0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[4-(4-chloro-5-methylcyclohexa-1,3-dien-1-yl)phenyl]methanone

Drug info:

PubChemData

Smile

CCC1CCCC(C1)C(C)S

DOS

IR

Vibrations