Geometry & MOs

Info

ID:	323209
PubChem CID:	126673645
Reduced:	NS2O6H17C18 (1)
Stoich.:	AB2C6D17E18 (1)
Weight, g/mol:	651.230468
ΔH_f, kcal/mol:	-180.72
Dipole, Da:	4.11
IP(EA), eV:	-9.25(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(7R)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;2-hydroxybenzoic 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

C1C[C@H]([C@H]2[C@@H](C1)OS(=O)O2)N3C4=CC=CC=C4OC5=CC=CC=C5S3(=O)=O

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

C1C[C@H]([C@H]2[C@@H](C1)OS(=O)O2)N3C4=CC=CC=C4OC5=CC=CC=C5S3(=O)=O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):