Geometry & MOs

Info

ID:	218212
PubChem CID:	85089034
Reduced:	S2N5O5C17H21 (1)
Stoich.:	A2B5C5D17E21 (1)
Weight, g/mol:	439.244662
ΔH_f, kcal/mol:	-105.43
Dipole, Da:	6.51
IP(EA), eV:	-9.32(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-3,4-dihydro-1H-cinnolin-2-yl]methanone

Drug info:

PubChemData

Smile

CC1(C(N2C(S1)C(C2=O)NC(=O)C(=NOC3CCC3)C4=CSC(=N4)N)C(=O)O)C

DOS

IR

Vibrations