Geometry & MOs

Info

ID:	132679
PubChem CID:	51399511
Reduced:	NO2H6C10 (1)
Stoich.:	AB2C6D10 (1)
Weight, g/mol:	432.14337
ΔH_f, kcal/mol:	14.74
Dipole, Da:	5.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.871202
Charge, e:	0

Chem-info

IUPAC name:

(3aS,4S)-6-amino-3-(1,3-benzodioxol-5-yl)-4-(3-ethoxy-4-methoxyphenyl)-3a,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=C(C2=O)C=N)[O-]

DOS

IR

Vibrations