Geometry & MOs

Info

ID:	244993
PubChem CID:	99431956
Reduced:	BrN2O4H23C24 (1)
Stoich.:	AB2C4D23E24 (1)
Weight, g/mol:	467.205636
ΔH_f, kcal/mol:	-93.63
Dipole, Da:	4.4
IP(EA), eV:	-9.3(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-methyl-5-[4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidine-1-carbonyl]-4-propyl-1H-pyrrole-3-carboxylate

Drug info:

PubChemData

Smile

C1CN(CCC1C(=O)C2=CC3=C(C=C2)OCC(=O)N3)C(=O)[C@@H]4C[C@@H]4C5=CC(=CC=C5)Br

DOS

IR

Vibrations