Geometry & MOs

Info

ID:	242683
PubChem CID:	98457911
Reduced:	N3O5C29H39 (1)
Stoich.:	A3B5C29D39 (1)
Weight, g/mol:	513.239434
ΔH_f, kcal/mol:	-186.87
Dipole, Da:	6.7
IP(EA), eV:	-8.25(0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S,5R,6S,7R)-3-tert-butyl-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-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

CCCCN1[C@H]([C@]23C=C[C@H](O2)[C@@H]([C@@H]3C1=O)C(=O)NC4=CC=C(C=C4)OC)C(=O)N[C@@H]5CCC[C@@H]([C@@H]5C)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

CCCCN1[C@H]([C@]23C=C[C@H](O2)[C@@H]([C@@H]3C1=O)C(=O)NC4=CC=C(C=C4)OC)C(=O)N[C@@H]5CCC[C@@H]([C@@H]5C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):