Geometry & MOs

Info

ID:	161887
PubChem CID:	57392948
Reduced:	O2N4C21H28 (1)
Stoich.:	A2B4C21D28 (1)
Weight, g/mol:	722.325691
ΔH_f, kcal/mol:	-15.57
Dipole, Da:	2.52
IP(EA), eV:	-7.87(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-[(4-methoxyphenyl)-(3-methyl-5,7-diphenyl-7,8-dihydro-6H-[1,2]oxazolo[4,5-b]azepin-8-yl)methyl]-3-methyl-5,7-diphenyl-7,8-dihydro-6H-[1,2]oxazolo[4,5-b]azepine

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1=CC(=CC2=C(C3=C(NN=C3N=C12)C)CN4CCCOCC4)OC(C)C

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1=CC(=CC2=C(C3=C(NN=C3N=C12)C)CN4CCCOCC4)OC(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):