Geometry & MOs

Info

ID:	322690
PubChem CID:	126670838
Reduced:	BrO3N7C29H30 (1)
Stoich.:	AB3C7D29E30 (1)
Weight, g/mol:	488.142675
ΔH_f, kcal/mol:	-17.93
Dipole, Da:	6.61
IP(EA), eV:	-9.1(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,4R)-1-[2-(3-acetyl-5-methylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

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]1C(C[C@H](N1C(=O)CN2C3=C(C=C(C=C3)C4=CN=C(N=C4)C)C(=N2)C(=O)C)C(=O)NC5=NC(=CC=C5)Br)(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

C[C@H]1C(C[C@H](N1C(=O)CN2C3=C(C=C(C=C3)C4=CN=C(N=C4)C)C(=N2)C(=O)C)C(=O)NC5=NC(=CC=C5)Br)(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):