Geometry & MOs

Info

ID:	414339
PubChem CID:	135087295
Reduced:	O3N5C26H37 (1)
Stoich.:	A3B5C26D37 (1)
Weight, g/mol:	424.247441
ΔH_f, kcal/mol:	-127.4
Dipole, Da:	5.92
IP(EA), eV:	-8.25(0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(hydroxymethyl)phenyl]-1-[(1S,5S,6R,7R)-6-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]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]1CC[C@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](NC(=O)C1)CC3=CNC4=CC=CC=C43)N)C(C)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]1CC[C@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](NC(=O)C1)CC3=CNC4=CC=CC=C43)N)C(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):