Geometry & MOs

Info

ID:	166609
PubChem CID:	74716721
Reduced:	S2N3O6C21H32 (1)
Stoich.:	A2B3C6D21E32 (1)
Weight, g/mol:	438.215472
ΔH_f, kcal/mol:	-210.26
Dipole, Da:	8.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754145
Charge, e:	0

Chem-info

IUPAC name:

2-amino-4-(4-methoxy-2-pentoxyphenyl)-5-oxo-5a,6,7,8,9,9a-hexahydro-4H-pyrano[2,3-b]chromene-3-carbonitrile

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(=O)N2CC[NH+](CC2)C3CCS(=O)(=O)C3)S(=O)(=O)NC4CCCC4

DOS

IR

Vibrations