Geometry & MOs

Info

ID:	81395
PubChem CID:	49854678
Reduced:	SO3N5C20H25 (1)
Stoich.:	AB3C5D20E25 (1)
Weight, g/mol:	469.139545
ΔH_f, kcal/mol:	-79.34
Dipole, Da:	9.42
IP(EA), eV:	-8.49(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3R)-3-methyl-1-N-[12-(1,1,1-trifluoro-2-methylpropan-2-yl)-8-oxa-3-thia-5,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-4-yl]pyrrolidine-1,2-dicarboxamide

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

C[C@@H]1CCN([C@@H]1C(=O)N)C(=O)NC2=NC3=C(S2)C4=CC(=NC=C4OC3)C(C)(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

C[C@@H]1CCN([C@@H]1C(=O)N)C(=O)NC2=NC3=C(S2)C4=CC(=NC=C4OC3)C(C)(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):