Geometry & MOs

Info

ID:	186007
PubChem CID:	77377468
Reduced:	ClO3N5C19H19 (1)
Stoich.:	AB3C5D19E19 (1)
Weight, g/mol:	374.162187
ΔH_f, kcal/mol:	-0.81
Dipole, Da:	7.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.090978
Charge, e:	0

Chem-info

IUPAC name:

6-chloro-4-methyl-3-[5-[(1-methylcyclopropyl)methyl]triazol-1-yl]-5a,6,7,8,9,9a-hexahydroimidazo[1,5-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CC(C)[N+]1=C2C(C=CC=C2N3C=NC(=C3C1=O)C4=NOC(=N4)C5CCCO5)Cl

DOS

IR

Vibrations