Geometry & MOs

Info

ID:	152014
PubChem CID:	56310858
Reduced:	ClN3O3C22H26 (1)
Stoich.:	AB3C3D22E26 (1)
Weight, g/mol:	434.231791
ΔH_f, kcal/mol:	-100.9
Dipole, Da:	7.08
IP(EA), eV:	-8.87(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

Drug info:

PubChemData

Smile

CCC(CC)NC(=O)C1CN(C2=CC=CC=C2O1)CC(=O)NC3=CC=C(C=C3)Cl

DOS

IR

Vibrations