Geometry & MOs

Info

ID:	169129
PubChem CID:	75067875
Reduced:	ClO2N3C20H26 (1)
Stoich.:	AB2C3D20E26 (1)
Weight, g/mol:	417.241627
ΔH_f, kcal/mol:	-37.4
Dipole, Da:	4.4
IP(EA), eV:	-8.88(0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-methoxy-2-[(3-phenylpyrazol-1-yl)methyl]-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine

Drug info:

PubChemData

Smile

CCCN1CC(OC2C1CC3=C(C2)C(=CC=C3)OC)CN4C=C(C=N4)Cl

DOS

IR

Vibrations