Geometry & MOs

Info

ID:	311706
PubChem CID:	126596898
Reduced:	ClN5O6C31H32 (1)
Stoich.:	AB5C6D31E32 (1)
Weight, g/mol:	586.153159
ΔH_f, kcal/mol:	-174.18
Dipole, Da:	6.27
IP(EA), eV:	-9.06(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(10R,14S)-14-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxopyridazin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamic acid

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

C[C@@H]1CCC[C@@H](C2=NC(=CC(=C2)C3=C(C=C(C=C3)NC(=O)O)NC1=O)OC)N4CCC(=CC4=O)C5=NC=CC(=C5OC)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

C[C@@H]1CCC[C@@H](C2=NC(=CC(=C2)C3=C(C=C(C=C3)NC(=O)O)NC1=O)OC)N4CCC(=CC4=O)C5=NC=CC(=C5OC)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):