Geometry & MOs

Info

ID:	192256
PubChem CID:	78250436
Reduced:	O2S2N5C18H22 (1)
Stoich.:	A2B2C5D18E22 (1)
Weight, g/mol:	452.080681
ΔH_f, kcal/mol:	-14.56
Dipole, Da:	7.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.866303
Charge, e:	0

Chem-info

IUPAC name:

6-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]-3-phenyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C3C(=NC(=NC3=O)SCC(=O)NCCC[N+]4=CNC=C4)S2

DOS

IR

Vibrations