Geometry & MOs

Info

ID:	49336
PubChem CID:	11532870
Reduced:	SN2O6C24H24 (1)
Stoich.:	AB2C6D24E24 (1)
Weight, g/mol:	468.227374
ΔH_f, kcal/mol:	-100.16
Dipole, Da:	5.87
IP(EA), eV:	-9.09(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-benzyl-3-(4-methoxy-2-methylphenyl)-2,5-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

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]1[C@@H]2[C@H](C(=O)N2C(=C1SCC3=CC=CC=C3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])[C@@H](C)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

C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SCC3=CC=CC=C3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])[C@@H](C)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):