Geometry & MOs

Info

ID:	193196
PubChem CID:	78355524
Reduced:	O3N5C14H16 (1)
Stoich.:	A3B5C14D16 (1)
Weight, g/mol:	384.204907
ΔH_f, kcal/mol:	-9.44
Dipole, Da:	4.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762398
Charge, e:	0

Chem-info

IUPAC name:

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CN2C=NC3C2C(=O)NC(N3)NCC(=O)[O-]

DOS

IR

Vibrations