Geometry & MOs

Info

ID:	80646
PubChem CID:	49835726
Reduced:	ClON7H20C22 (1)
Stoich.:	ABC7D20E22 (1)
Weight, g/mol:	457.087448
ΔH_f, kcal/mol:	79.87
Dipole, Da:	4.29
IP(EA), eV:	-8.53(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide

Drug info:

PubChemData

Smile

CC1=NN(C=C1N2C3=C4C=C(C=CC4=NC=C3N(C2=O)C)C5=CC(=C(N=C5)NC)Cl)C

DOS

IR

Vibrations