Geometry & MOs

Info

ID:	426662
PubChem CID:	135153221
Reduced:	ClF3N4H12C18 (1)
Stoich.:	AB3C4D12E18 (1)
Weight, g/mol:	364.199822
ΔH_f, kcal/mol:	-32.2
Dipole, Da:	5.99
IP(EA), eV:	-9.88(-1.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-nitrophenyl]butanoic acid

Drug info:

PubChemData

Smile

CC1(C(C2=C(C=CC=C2Cl)C(=N1)C3=NC4=C(C(=CC=C4)F)N=N3)(F)F)C

DOS

IR

Vibrations