Geometry & MOs

Info

ID:	416023
PubChem CID:	135089028
Reduced:	N6O6C33H46 (1)
Stoich.:	A6B6C33D46 (1)
Weight, g/mol:	323.138225
ΔH_f, kcal/mol:	-221.99
Dipole, Da:	8.36
IP(EA), eV:	-8.99(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-oxo-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

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)NCCCN(CCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N1C)CC2=CC=C(C=C2)OC)CC(C)C)C(=O)C3=CN=CC=C3

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)NCCCN(CCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N1C)CC2=CC=C(C=C2)OC)CC(C)C)C(=O)C3=CN=CC=C3

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):