Geometry & MOs

Info

ID:	418146
PubChem CID:	135103660
Reduced:	SO6N10C40H46 (1)
Stoich.:	AB6C10D40E46 (1)
Weight, g/mol:	364.199822
ΔH_f, kcal/mol:	-122.88
Dipole, Da:	11.43
IP(EA), eV:	-8.42(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethanone

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]1C(=O)N(CCN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N[C@@H](C(=O)N(CC(=O)N1)C)CC3=CNC4=CC=CC=C43)CC(C)C)C(=O)C5=C6C(=CC=C5)N=CC=N6)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]1C(=O)N(CCN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N[C@@H](C(=O)N(CC(=O)N1)C)CC3=CNC4=CC=CC=C43)CC(C)C)C(=O)C5=C6C(=CC=C5)N=CC=N6)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):