Geometry & MOs

Info

ID:	41821
PubChem CID:	8147170
Reduced:	BrFNOSH13C15 (1)
Stoich.:	ABCDEF13G15 (1)
Weight, g/mol:	403.171834
ΔH_f, kcal/mol:	-53.83
Dipole, Da:	1.98
IP(EA), eV:	-8.84(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]methyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)NC(=O)CSC2=CC=C(C=C2)F)Br

DOS

IR

Vibrations