Geometry & MOs

Info

ID:	424794
PubChem CID:	135123951
Reduced:	FON2C13H13 (2)
Stoich.:	ABC2D13E13 (2)
Weight, g/mol:	646.29374
ΔH_f, kcal/mol:	-77.27
Dipole, Da:	4.07
IP(EA), eV:	-8.64(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-N-(oxolan-3-ylmethyl)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

CN1CCC(CC1)OC2=CC(=CC3=C2NC(=O)C34CCC4)C5=CC=NN5C6=C(C=C(C=C6)F)F

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

CN1CCC(CC1)OC2=CC(=CC3=C2NC(=O)C34CCC4)C5=CC=NN5C6=C(C=C(C=C6)F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):