Geometry & MOs

Info

ID:	141620
PubChem CID:	52903441
Reduced:	SN4O4H22C28 (1)
Stoich.:	AB4C4D22E28 (1)
Weight, g/mol:	431.094916
ΔH_f, kcal/mol:	43.72
Dipole, Da:	3.91
IP(EA), eV:	-8.8(-2.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(9R,10R,11R)-4-chloro-9-(4-fluorophenyl)-11-pyridin-3-yl-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

CC(C)C1=CC=C(C=C1)NC(=O)C(=C2N(C(=O)/C(=C\C3=CC=C(C=C3)[N+](=O)[O-])/S2)C4=CC=CC=C4)C#N

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

CC(C)C1=CC=C(C=C1)NC(=O)C(=C2N(C(=O)/C(=C\C3=CC=C(C=C3)[N+](=O)[O-])/S2)C4=CC=CC=C4)C#N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):