Geometry & MOs

Info

ID:	38630
PubChem CID:	8137291
Reduced:	O3N4H18C20 (1)
Stoich.:	A3B4C18D20 (1)
Weight, g/mol:	402.132805
ΔH_f, kcal/mol:	5.27
Dipole, Da:	4.17
IP(EA), eV:	-9.82(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-methyl-2-[[4-(1,2,4-triazol-1-yl)benzoyl]oxymethyl]quinoline-3-carboxylate

Drug info:

PubChemData

Smile

C1CC1NC(=O)[C@@H](C2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)N4C=NC=N4

DOS

IR

Vibrations