Geometry & MOs

Info

ID:	185499
PubChem CID:	77306312
Reduced:	O2N8C24H27 (1)
Stoich.:	A2B8C24D27 (1)
Weight, g/mol:	478.162768
ΔH_f, kcal/mol:	57.23
Dipole, Da:	2.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.840044
Charge, e:	0

Chem-info

IUPAC name:

[4-(5-hydroxy-4-oxo-7-prop-2-enoxy-4a,5,6,7,8,8a-hexahydrochromen-3-yl)phenyl] 2-acetyloxybenzoate

Drug info:

PubChemData

Smile

CC#CCN1C2C(=NC1=[N+]3CCCC(C3)N)N(C(=O)N(C2=O)C4=NC5=CC=CC=C5C(=N4)C)C

DOS

IR

Vibrations