Geometry & MOs

Info

ID:	135714
PubChem CID:	51921056
Reduced:	SN2O5C19H26 (1)
Stoich.:	AB2C5D19E26 (1)
Weight, g/mol:	454.210387
ΔH_f, kcal/mol:	-202.34
Dipole, Da:	8.04
IP(EA), eV:	-9.59(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7-acetylimino-2-hydroxy-5,6,8,8a-tetrahydrochromen-4-yl)methyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@@H]2C(=O)OCC(=O)N3CCCCC3

DOS

IR

Vibrations