Geometry & MOs

Info

ID:	138257
PubChem CID:	52334624
Reduced:	ClOSN4H19C25 (1)
Stoich.:	ABCD4E19F25 (1)
Weight, g/mol:	458.09681
ΔH_f, kcal/mol:	112.72
Dipole, Da:	5.97
IP(EA), eV:	-8.78(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(9R,10S,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

CSC1=CC=C(C=C1)[C@@H]2[C@@H]3[C@H](N4C(=NC=N4)N=C3C5=C(O2)C=CC(=C5)Cl)C6=CC=CC=C6

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

CSC1=CC=C(C=C1)[C@@H]2[C@@H]3[C@H](N4C(=NC=N4)N=C3C5=C(O2)C=CC(=C5)Cl)C6=CC=CC=C6

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):