Geometry & MOs

Info

ID:	138256
PubChem CID:	52334583
Reduced:	OCl2N5H15C23 (1)
Stoich.:	AB2C5D15E23 (1)
Weight, g/mol:	458.09681
ΔH_f, kcal/mol:	114.73
Dipole, Da:	4.37
IP(EA), eV:	-9.44(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(9S,10R,11S)-4-chloro-9-(4-methylsulfanylphenyl)-11-phenyl-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)Cl

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)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):