Geometry & MOs

Info

ID:	145014
PubChem CID:	53448130
Reduced:	SN3O4C16H20 (1)
Stoich.:	AB3C4D16E20 (1)
Weight, g/mol:	484.211055
ΔH_f, kcal/mol:	-73.71
Dipole, Da:	9.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754581
Charge, e:	0

Chem-info

IUPAC name:

6-amino-4-(2,5-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)C2NNC([NH+]2CC3=CC=CO3)SCC(=O)O

DOS

IR

Vibrations