Geometry & MOs

Info

ID:	325852
PubChem CID:	126685305
Reduced:	SN2O3C9H18 (1)
Stoich.:	AB2C3D9E18 (1)
Weight, g/mol:	628.24951
ΔH_f, kcal/mol:	-131.61
Dipole, Da:	5.65
IP(EA), eV:	-8.9(0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3S)-2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[5-(3-methylsulfinylpropyl)-1,4-diazacyclooct-6-yn-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide

Drug info:

PubChemData

Smile

C1C[C@H]2CNC[C@@H](N(C2)S(=O)(=O)C1)CO

DOS

IR

Vibrations