Geometry & MOs

Info

ID:	431672
PubChem CID:	135171768
Reduced:	BrO2F3N5C23H31 (1)
Stoich.:	AB2C3D5E23F31 (1)
Weight, g/mol:	390.197714
ΔH_f, kcal/mol:	-207.63
Dipole, Da:	5.09
IP(EA), eV:	-8.78(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-thiocyanatophenyl]butanoate

Drug info:

PubChemData

Smile

C[C@H](CC(=O)O)C1=CC(=C(C=C1)N(CC(C)C)C2CCC(CC2)Br)NC3=NNC(=N3)C(F)(F)F

DOS

IR

Vibrations