Geometry & MOs

Info

ID:	424578
PubChem CID:	135123210
Reduced:	F2O3N4H16C21 (1)
Stoich.:	A2B3C4D16E21 (1)
Weight, g/mol:	621.309724
ΔH_f, kcal/mol:	-46.34
Dipole, Da:	7.41
IP(EA), eV:	-9.16(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-N-[2-(methylamino)ethyl]propanamide

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

C1CC2(C1)C3=C(C(=CC(=C3)C4=NN(C=C4)CC5=C(C=C(C=C5)F)F)[N+](=O)[O-])NC2=O

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

C1CC2(C1)C3=C(C(=CC(=C3)C4=NN(C=C4)CC5=C(C=C(C=C5)F)F)[N+](=O)[O-])NC2=O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):