Geometry & MOs

Info

ID:

185061

PubChem CID:

77250047

Reduced:

O3N8C21H24 (2)

Stoich.:

A3B8C21D24 (2)

Weight, g/mol:

384.154603

ΔHf, kcal/mol:

114.37

Dipole, Da:

2.54

IP(EA), eV:

 -8.68(-1.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[4-[(2-oxopyridin-3-ylidene)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid

Drug info:

PubChemData

Smile

CC1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=NC=C3)C#N)C4=NOC(=N4)C(C)OC.CC1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=NC=C3)C#N)C4=NOC(=N4)C(C)OC

DOS

IR

Vibrations