Geometry & MOs

Info

ID:	233435
PubChem CID:	90944456
Reduced:	NSO4C19H23 (1)
Stoich.:	ABC4D19E23 (1)
Weight, g/mol:	552.310041
ΔH_f, kcal/mol:	-105.98
Dipole, Da:	7.65
IP(EA), eV:	-9.68(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-N-(4-propan-2-ylphenyl)pentanamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2[C@@H]([C@@]2(C)CO)COCC3=CC=CC=C3

DOS

IR

Vibrations