Geometry & MOs

Info

ID:	139662
PubChem CID:	52576349
Reduced:	ClFNOC10H10 (2)
Stoich.:	ABCDE10F10 (2)
Weight, g/mol:	349.179027
ΔH_f, kcal/mol:	-175.68
Dipole, Da:	3.82
IP(EA), eV:	-9.98(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-2-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enenitrile

Drug info:

PubChemData

Smile

CC(C)C[C@@H](C(=O)NCC1=CC(=CC(=C1)F)F)NC(=O)C2=C(C=C(C=C2)Cl)Cl

DOS

IR

Vibrations