Geometry & MOs

Info

ID:	424985
PubChem CID:	135124724
Reduced:	OC4H6 (2)
Stoich.:	AB4C6 (2)
Weight, g/mol:	630.298825
ΔH_f, kcal/mol:	-84.89
Dipole, Da:	3.4
IP(EA), eV:	-9.13(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-cyano-N-[(1S)-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]acetamide

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

C[C@@H]1[C@@H](C(=O)C(=C1C)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

C[C@@H]1[C@@H](C(=O)C(=C1C)O)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):