Geometry & MOs

Info

ID:	38173
PubChem CID:	8027691
Reduced:	N2S2O6C17H20 (1)
Stoich.:	A2B2C6D17E20 (1)
Weight, g/mol:	398.207981
ΔH_f, kcal/mol:	-217.1
Dipole, Da:	6.75
IP(EA), eV:	-9.11(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

(2S,3R)-3-methyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]pentanoate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CN2[C@H]3CS(=O)(=O)C[C@@H]3SC2=NC(=O)CCC(=O)O

DOS

IR

Vibrations