Geometry & MOs

Info

ID:	169664
PubChem CID:	75133741
Reduced:	O3N5C17H26 (1)
Stoich.:	A3B5C17D26 (1)
Weight, g/mol:	331.135448
ΔH_f, kcal/mol:	-104.33
Dipole, Da:	6.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.848719
Charge, e:	0

Chem-info

IUPAC name:

7-(3-ethylpiperidine-1-carbonyl)-3-methyl-2-sulfanylidene-4aH-quinazolin-4-one

Drug info:

PubChemData

Smile

CCC1CCCN(C1)C(=O)CC[N+]2=CN=C3C2C(=O)N(C(=O)N3C)C

DOS

IR

Vibrations