Geometry & MOs

Info

ID:	165064
PubChem CID:	74492420
Reduced:	ClOSN4C21H28 (1)
Stoich.:	ABCD4E21F28 (1)
Weight, g/mol:	413.231456
ΔH_f, kcal/mol:	21.27
Dipole, Da:	8.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756323
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-(cyclopropylmethyl)-5-[(4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

Drug info:

PubChemData

Smile

CN1C2=C(CC(CC2)[NH2+]CCC3=CC=C(C=C3)Cl)C(=N1)C(=O)N4CCSCC4

DOS

IR

Vibrations