Geometry & MOs

Info

ID:	41856
PubChem CID:	8147341
Reduced:	NO4C22H32 (1)
Stoich.:	AB4C22D32 (1)
Weight, g/mol:	337.124883
ΔH_f, kcal/mol:	-105.02
Dipole, Da:	6.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.800236
Charge, e:	0

Chem-info

IUPAC name:

2-[[(4S)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CC1([C@H]2CC=C([C@H]1C2)COC[C@@H](C[NH2+]C[C@@H]3COC4=CC=CC=C4O3)O)C

DOS

IR

Vibrations