Geometry & MOs

Info

ID:	138415
PubChem CID:	52364058
Reduced:	FOSN3C15H19 (1)
Stoich.:	ABCD3E15F19 (1)
Weight, g/mol:	367.200825
ΔH_f, kcal/mol:	-37.23
Dipole, Da:	10.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755978
Charge, e:	0

Chem-info

IUPAC name:

[2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethylamino]-(5-oxopyrazolo[1,5-a]quinazolin-3-ylidene)methanolate

Drug info:

PubChemData

Smile

CCN(CC1CC(=O)N2C=CSC2[NH2+]1)C3=CC(=CC=C3)F

DOS

IR

Vibrations