Geometry & MOs

Info

ID:	141621
PubChem CID:	52903442
Reduced:	ClFON5H15C23 (1)
Stoich.:	ABCD5E15F23 (1)
Weight, g/mol:	498.172562
ΔH_f, kcal/mol:	76.59
Dipole, Da:	4.45
IP(EA), eV:	-9.43(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(9R,10S,11R)-9-(3-methoxyphenyl)-11-(4-methoxyphenyl)-4-methyl-14-methylsulfanyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,13,15-hexaene

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(=CN=C1)[C@H]2[C@H]3[C@@H](OC4=C(C3=NC5=NC=NN25)C=C(C=C4)Cl)C6=CC=C(C=C6)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

C1=CC(=CN=C1)[C@H]2[C@H]3[C@@H](OC4=C(C3=NC5=NC=NN25)C=C(C=C4)Cl)C6=CC=C(C=C6)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):