Geometry & MOs

Info

ID:	141935
PubChem CID:	52954327
Reduced:	ClN4O5H24C25 (1)
Stoich.:	AB4C5D24E25 (1)
Weight, g/mol:	435.10848
ΔH_f, kcal/mol:	-114.15
Dipole, Da:	4.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.898026
Charge, e:	0

Chem-info

IUPAC name:

(4-hydroxyphenyl)-(6-hydroxy-2-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-ylidene)azanium;perchlorate

Drug info:

PubChemData

Smile

CCOC(=O)C1C=C2C(=NC3=CC=CC=[N+]3C2=O)N(C1=NC(=O)C4=CC=C(C=C4)Cl)CCCOC

DOS

IR

Vibrations