Geometry & MOs

Info

ID:	304658
PubChem CID:	124766026
Reduced:	SN3O4H29C30 (1)
Stoich.:	AB3C4D29E30 (1)
Weight, g/mol:	513.239434
ΔH_f, kcal/mol:	-57.63
Dipole, Da:	2.3
IP(EA), eV:	-9.21(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R,5S,6R,7R)-2-N-tert-butyl-3-[(4-chlorophenyl)methyl]-6-N-cyclohexyl-7-methyl-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

CC1=CC(=C(C=C1)N2[C@@H]([C@@]34C=C[C@@H](O3)[C@H]([C@H]4C2=O)C(=O)NCC5=CC=CS5)C(=O)NCC6=CC=CC=C6)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

CC1=CC(=C(C=C1)N2[C@@H]([C@@]34C=C[C@@H](O3)[C@H]([C@H]4C2=O)C(=O)NCC5=CC=CS5)C(=O)NCC6=CC=CC=C6)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):