Geometry & MOs

Info

ID:	33241
PubChem CID:	7885605
Reduced:	SN3O4H15C17 (1)
Stoich.:	AB3C4D15E17 (1)
Weight, g/mol:	404.231122
ΔH_f, kcal/mol:	-33.1
Dipole, Da:	6.03
IP(EA), eV:	-8.83(-1.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)CN2C=NC3=C(C2=O)C(=C(S3)C)C)[N+](=O)[O-]

DOS

IR

Vibrations