Geometry & MOs

Info

ID:	333960
PubChem CID:	127252512
Reduced:	O5N8C21H24 (1)
Stoich.:	A5B8C21D24 (1)
Weight, g/mol:	384.149222
ΔH_f, kcal/mol:	-111.3
Dipole, Da:	7.2
IP(EA), eV:	-8.85(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-6-ethyl-3-prop-1-en-2-yloxan-2-yl]benzoic acid

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)N=C(N2)CCCNC(=O)[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4NC(=NC5=O)N)O)O

DOS

IR

Vibrations