Geometry & MOs

Info

ID:	192012
PubChem CID:	78213457
Reduced:	BrN3O5C22H22 (1)
Stoich.:	AB3C5D22E22 (1)
Weight, g/mol:	434.231791
ΔH_f, kcal/mol:	-77.9
Dipole, Da:	9.84
IP(EA), eV:	-8.83(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)OCC(=O)NN=CC2=COC3CCC(CC3C2=O)Br)C4=CC=NO4

DOS

IR

Vibrations