Geometry & MOs

Info

ID:	424576
PubChem CID:	135123195
Reduced:	SO4N8C34H40 (1)
Stoich.:	AB4C8D34E40 (1)
Weight, g/mol:	669.273339
ΔH_f, kcal/mol:	-31.23
Dipole, Da:	8.24
IP(EA), eV:	-8.98(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-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-(6-methoxypyridin-3-yl)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

CC[C@@H]1CN(S(=O)(=O)C2=C(O1)N=CC=C2)CC3=C(C=CC(=C3)[C@H](CC(=O)NCC4=NC=CN4C)C5=C(C6=C(C=C5)N(N=N6)CC)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

CC[C@@H]1CN(S(=O)(=O)C2=C(O1)N=CC=C2)CC3=C(C=CC(=C3)[C@H](CC(=O)NCC4=NC=CN4C)C5=C(C6=C(C=C5)N(N=N6)CC)C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):