Geometry & MOs

Info

ID:	237292
PubChem CID:	92718100
Reduced:	SCl2O2N3H17C23 (1)
Stoich.:	AB2C2D3E17F23 (1)
Weight, g/mol:	454.203862
ΔH_f, kcal/mol:	27.49
Dipole, Da:	4.3
IP(EA), eV:	-9.4(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-(1-adamantylcarbamoyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)[C@H](C2=CC=C(C=C2)Cl)NC(=O)CSC3=NN=C(O3)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations