Geometry & MOs

Info

ID:	132546
PubChem CID:	51377260
Reduced:	SO4N5H22C23 (1)
Stoich.:	AB4C5D22E23 (1)
Weight, g/mol:	428.184841
ΔH_f, kcal/mol:	-40.33
Dipole, Da:	8.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.766952
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[(3aS,4R)-6-amino-5-cyano-3-[4-(2-methylpropyl)phenyl]-3a,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate

Drug info:

PubChemData

Smile

CC1=CC(=NC(=N1)[N-]S(=O)(=O)C2=CC=C(C=C2)NC(=O)[C@@H]3CC(=O)N(C3)C4=CC=CC=C4)C

DOS

IR

Vibrations