Geometry & MOs

Info

ID:	308158
PubChem CID:	125317191
Reduced:	SN3O3C33H45 (1)
Stoich.:	AB3C3D33E45 (1)
Weight, g/mol:	396.216141
ΔH_f, kcal/mol:	-132.31
Dipole, Da:	2.72
IP(EA), eV:	-8.86(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R,7aS)-6-amino-4-(4-butoxy-3-methoxyphenyl)-3-tert-butyl-4,7a-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

Drug info:

PubChemData

Smile

CCCCCCCCCCN1[C@@H]([C@H](C(=O)C2=CC=CC=C21)C(=O)NC3=NC(=CS3)C45CC6CC(C4)CC(C6)C5)O

DOS

IR

Vibrations