Geometry & MOs

Info

ID:	313814
PubChem CID:	126617986
Reduced:	ClFO3N4H22C25 (1)
Stoich.:	ABC3D4E22F25 (1)
Weight, g/mol:	716.164091
ΔH_f, kcal/mol:	-97.4
Dipole, Da:	12.46
IP(EA), eV:	-8.57(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]ethyl 2,2,2-trifluoroacetate

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

CCC1=CC2=C(C=C1)N(C(=C(C2=O)C(=O)NC3=CC(=C(C=C3)OC4=C(C(=NC=C4)N)Cl)F)C)C

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

CCC1=CC2=C(C=C1)N(C(=C(C2=O)C(=O)NC3=CC(=C(C=C3)OC4=C(C(=NC=C4)N)Cl)F)C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):