Geometry & MOs

Info

ID:	312011
PubChem CID:	126600902
Reduced:	NO3C12H13 (1)
Stoich.:	AB3C12D13 (1)
Weight, g/mol:	499.146739
ΔH_f, kcal/mol:	-84.72
Dipole, Da:	0.37
IP(EA), eV:	-9.81(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-[(6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(2,4,6-trifluoro-3,5-dimethoxyphenyl)prop-2-en-1-one

Drug info:

PubChemData

Smile

CC(C)C1=C(C=CC(=C1)C#N)OCC(=O)O

DOS

IR

Vibrations