Geometry & MOs

Info

ID:	242694
PubChem CID:	98457989
Reduced:	ClN3O5C27H34 (1)
Stoich.:	AB3C5D27E34 (1)
Weight, g/mol:	515.218699
ΔH_f, kcal/mol:	-167.24
Dipole, Da:	4.71
IP(EA), eV:	-8.9(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R,5S,6R,7S)-6-N-(4-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-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

C[C@H]1CCC[C@H]([C@H]1C)NC(=O)[C@H]2[C@]34C=C[C@H](O3)[C@@H]([C@H]4C(=O)N2CCOC)C(=O)NC5=CC=C(C=C5)Cl

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]1CCC[C@H]([C@H]1C)NC(=O)[C@H]2[C@]34C=C[C@H](O3)[C@@H]([C@H]4C(=O)N2CCOC)C(=O)NC5=CC=C(C=C5)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):