Geometry & MOs

Info

ID:	193473
PubChem CID:	78398835
Reduced:	N4O5C16H21 (1)
Stoich.:	A4B5C16D21 (1)
Weight, g/mol:	440.257612
ΔH_f, kcal/mol:	-49.11
Dipole, Da:	4.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753093
Charge, e:	0

Chem-info

IUPAC name:

4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-3,7,7-trimethyl-1-phenyl-2,4,4a,6-tetrahydropyrazolo[3,4-b]quinolin-5-one

Drug info:

PubChemData

Smile

C1COCC[NH+]1CCC(=O)NNC(=O)C=CC2=CC(=CC=C2)[N+](=O)[O-]

DOS

IR

Vibrations