Geometry & MOs

Info

ID:	32882
PubChem CID:	7849091
Reduced:	SN2O4C15H18 (1)
Stoich.:	AB2C4D15E18 (1)
Weight, g/mol:	409.109627
ΔH_f, kcal/mol:	-148.19
Dipole, Da:	5.67
IP(EA), eV:	-9.14(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[(4-cyanophenyl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate

Drug info:

PubChemData

Smile

CCSC1=NC2=C(C=CC(=C2)C(=O)OC)C(=O)N1C[C@@H](C)O

DOS

IR

Vibrations