Geometry & MOs

Info

ID:	320163
PubChem CID:	126658513
Reduced:	OCl2N4H16C18 (1)
Stoich.:	AB2C4D16E18 (1)
Weight, g/mol:	444.165222
ΔH_f, kcal/mol:	81.31
Dipole, Da:	5.83
IP(EA), eV:	-9.54(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-4-chloro-2-[(Z)-3-[2-(4-propan-2-yl-1,4-dihydropyrimidin-5-yl)-5-(trifluoromethyl)phenoxy]prop-1-enyl]-1,3-diazetidine-1,2-diamine

Drug info:

PubChemData

Smile

C1CC(CC=C1)CC2=C(C=CC(=C2)Cl)OC3=NN4C(=NN=C4Cl)C=C3

DOS

IR

Vibrations