Geometry & MOs

Info

ID:	242887
PubChem CID:	99213625
Reduced:	NSO3C22H27 (1)
Stoich.:	ABC3D22E27 (1)
Weight, g/mol:	395.173273
ΔH_f, kcal/mol:	-106.22
Dipole, Da:	2.96
IP(EA), eV:	-8.35(-0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[(E)-3-[4-methyl-2-[[(2S)-oxolan-2-yl]methoxy]anilino]-3-oxoprop-1-enyl]benzoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)SCCC(=O)NC2=C(C=C(C=C2)C)OC[C@@H]3CCCO3

DOS

IR

Vibrations