Geometry & MOs

Info

ID:	135680
PubChem CID:	51914028
Reduced:	NO5C21H25 (1)
Stoich.:	AB5C21D25 (1)
Weight, g/mol:	401.134876
ΔH_f, kcal/mol:	-179.66
Dipole, Da:	3.06
IP(EA), eV:	-9.23(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

acetyl-[2-hydroxy-4-[(3-methyl-4-nitrobenzoyl)oxymethyl]-5,6,8,8a-tetrahydrochromen-7-ylidene]azanium

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)[C@@H](C)NC(=O)COC(=O)C2=CC(=CC(=C2)OC)OC

DOS

IR

Vibrations