Geometry & MOs

Info

ID:	376475
PubChem CID:	134222490
Reduced:	FON5C16H16 (2)
Stoich.:	ABC5D16E16 (2)
Weight, g/mol:	513.287909
ΔH_f, kcal/mol:	-8.22
Dipole, Da:	7.05
IP(EA), eV:	-8.95(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(4-methoxyphenyl)methyl]-5-[[(1R,2S,3S)-3-methyl-2-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentyl]methyl]-4,5-dihydro-1,2-oxazole

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

C1CCC2=NN=C(N2CC1)C3=C(C=CC(=C3)NC[C@@H]4C[C@H](CN4C(=O)CN5C6=C(C=C(C=C6)C7=CN=NC=C7)C(=N5)C(=O)N)F)F

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

C1CCC2=NN=C(N2CC1)C3=C(C=CC(=C3)NC[C@@H]4C[C@H](CN4C(=O)CN5C6=C(C=C(C=C6)C7=CN=NC=C7)C(=N5)C(=O)N)F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):