Geometry & MOs

Info

ID:	166035
PubChem CID:	74628611
Reduced:	N2O6C24H29 (1)
Stoich.:	A2B6C24D29 (1)
Weight, g/mol:	440.194737
ΔH_f, kcal/mol:	-238.09
Dipole, Da:	4.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757280
Charge, e:	0

Chem-info

IUPAC name:

(7-acetylimino-2-hydroxy-5,6,8,8a-tetrahydrochromen-4-yl)methyl 3-acetamido-3-(4-methylphenyl)propanoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(CC(=O)OCC2=C3CCC(=[NH+]C(=O)C)CC3OC(=C2)O)NC(=O)C

DOS

IR

Vibrations