Geometry & MOs

Info

ID:	80630
PubChem CID:	49835625
Reduced:	ClON6C24H29 (1)
Stoich.:	ABC6D24E29 (1)
Weight, g/mol:	464.16489
ΔH_f, kcal/mol:	28.45
Dipole, Da:	10.61
IP(EA), eV:	-8.32(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,3S)-3-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide

Drug info:

PubChemData

Smile

CN(C)C1CCN(C1)C(=O)C2CCN(CC2)C3=CC(=C(C=C3)Cl)C4=NC5=C(N4)C=NC=C5

DOS

IR

Vibrations