Geometry & MOs

Info

ID:	44802
PubChem CID:	10506000
Reduced:	NO2C25H42 (1)
Stoich.:	AB2C25D42 (1)
Weight, g/mol:	515.230788
ΔH_f, kcal/mol:	-106.57
Dipole, Da:	4.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755550
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H]([C@@H]4O)[N+]5(CCCCC5)C)C)O

DOS

IR

Vibrations