Geometry & MOs

Info

ID:	243984
PubChem CID:	99303111
Reduced:	BrO2S2N3C19H24 (1)
Stoich.:	AB2C2D3E19F24 (1)
Weight, g/mol:	420.14124
ΔH_f, kcal/mol:	-46.8
Dipole, Da:	5.02
IP(EA), eV:	-9.46(-1.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-1-[(1R,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]-N-[(2S)-pentan-2-yl]piperidine-3-carboxamide

Drug info:

PubChemData

Smile

CCC[C@@H](C)NC(=O)[C@H]1CCCN(C1)C(=O)C2=CSC(=N2)C3=CC(=CS3)Br

DOS

IR

Vibrations