Geometry & MOs

Info

ID:	177848
PubChem CID:	76241291
Reduced:	O2N5C25H29 (1)
Stoich.:	A2B5C25D29 (1)
Weight, g/mol:	415.192963
ΔH_f, kcal/mol:	12.95
Dipole, Da:	4.84
IP(EA), eV:	-8.57(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CCCN1C(=CC(=C1C)C=C(C#N)C(=O)NC(C2=CC=C(C=C2)OC)C3=NC=CN3C)C

DOS

IR

Vibrations