Geometry & MOs

Info

ID:	234534
PubChem CID:	92298625
Reduced:	NOC6H7 (4)
Stoich.:	ABC6D7 (4)
Weight, g/mol:	550.188606
ΔH_f, kcal/mol:	-98.38
Dipole, Da:	6.21
IP(EA), eV:	-8.99(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-quinolin-3-ylamino]-N-cyclohexylacetamide

Drug info:

PubChemData

Smile

C1C[C@@H](OC1)CNC(=O)CN2C=C(C3=CC=CC=C32)/C=C(/C#N)\C(=O)NC[C@@H]4CCCO4

DOS

IR

Vibrations