Geometry & MOs

Info

ID:	161647
PubChem CID:	57392244
Reduced:	BrON3C14H16 (1)
Stoich.:	ABC3D14E16 (1)
Weight, g/mol:	310.189257
ΔH_f, kcal/mol:	-2.79
Dipole, Da:	3.78
IP(EA), eV:	-9.11(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,4R,5S)-5-amino-4-[[(E)-but-2-enoyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC(=NC(=N1)C2=CC=C(C=C2)Br)NCC(C)O

DOS

IR

Vibrations