Geometry & MOs

Info

ID:	424789
PubChem CID:	135123920
Reduced:	SO4N6C35H46 (1)
Stoich.:	AB4C6D35E46 (1)
Weight, g/mol:	659.314141
ΔH_f, kcal/mol:	-83.41
Dipole, Da:	5.95
IP(EA), eV:	-8.96(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]oxolane-3-carboxamide

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(CC2=C(O1)C=CN=C2)CC3=C(C=CC(=C3)[C@@H](C4=C(C5=C(C=C4)N(N=N5)C)C)C(C)(C)C(=O)NC6CCS(C6)(O)O)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(CC2=C(O1)C=CN=C2)CC3=C(C=CC(=C3)[C@@H](C4=C(C5=C(C=C4)N(N=N5)C)C)C(C)(C)C(=O)NC6CCS(C6)(O)O)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):