Geometry & MOs

Info

ID:	192005
PubChem CID:	78212956
Reduced:	O4N5C19H26 (1)
Stoich.:	A4B5C19D26 (1)
Weight, g/mol:	392.148455
ΔH_f, kcal/mol:	-115.2
Dipole, Da:	4.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.840616
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCNC1=[N+](C2C(=N1)N(C(=O)N(C2=O)C)C)CC(COC3=CC=CC=C3C)O

DOS

IR

Vibrations