Geometry & MOs

Info

ID:	34511
PubChem CID:	7978599
Reduced:	Cl2O3N4C17H20 (1)
Stoich.:	A2B3C4D17E20 (1)
Weight, g/mol:	413.125467
ΔH_f, kcal/mol:	-89.9
Dipole, Da:	8.15
IP(EA), eV:	-9.12(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate

Drug info:

PubChemData

Smile

CCCCN1C(=C(C(=N1)C)C(=O)O[C@H](C)C(=O)NC2=NC=C(C=C2)Cl)Cl

DOS

IR

Vibrations