Geometry & MOs

Info

ID:	46678
PubChem CID:	10526195
Reduced:	NO9C20H23 (1)
Stoich.:	AB9C20D23 (1)
Weight, g/mol:	422.182829
ΔH_f, kcal/mol:	-322.69
Dipole, Da:	3.67
IP(EA), eV:	-9.39(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(3S,4R,5S,7S)-4-methoxy-12,21-dimethyl-11-oxo-6,14,21-triaza-9-azoniahexacyclo[11.8.0.02,10.04,9.05,7.015,20]henicosa-1,9,12,15,17,19-hexaen-3-yl]methyl carbamate

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

C1=CC(=CC=C1/C=C/C(=O)OC/C(=C/C#N)/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O

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

C1=CC(=CC=C1/C=C/C(=O)OC/C(=C/C#N)/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):