Geometry & MOs

Info

ID:	424687
PubChem CID:	135123613
Reduced:	N3O3H29C31 (1)
Stoich.:	A3B3C29D31 (1)
Weight, g/mol:	655.294074
ΔH_f, kcal/mol:	27.56
Dipole, Da:	1.67
IP(EA), eV:	-8.47(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,3S)-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)-2-methyl-N-pyridin-3-ylpropanamide

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

COC1=CC=C(C=C1)CN2C3=C(C=C(C=C3OC4CC4)C5=CC=NN5C6=CC=CC=C6)C7(C2=O)CCC7

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

COC1=CC=C(C=C1)CN2C3=C(C=C(C=C3OC4CC4)C5=CC=NN5C6=CC=CC=C6)C7(C2=O)CCC7

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):