Geometry & MOs

Info

ID:	135070
PubChem CID:	51808657
Reduced:	SN3O6C18H22 (1)
Stoich.:	AB3C6D18E22 (1)
Weight, g/mol:	409.130757
ΔH_f, kcal/mol:	-205.08
Dipole, Da:	6.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759332
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-[[2-[(6,7-dimethoxy-4-oxo-1H-quinazolin-2-yl)methylsulfanyl]acetyl]amino]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CC(C)[C@H](C(=O)[O-])NC(=O)CSCC1=NC(=O)C2=CC(=C(C=C2N1)OC)OC

DOS

IR

Vibrations