Geometry & MOs

Info

ID:	314751
PubChem CID:	126622995
Reduced:	BrFON6C10H10 (1)
Stoich.:	ABCD6E10F10 (1)
Weight, g/mol:	670.20155
ΔH_f, kcal/mol:	13.1
Dipole, Da:	1.97
IP(EA), eV:	-9.53(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methylpyridin-2-yl)-5-(pyrrolidin-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-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

C1[C@@H]([C@H]([C@H](N1)C(=O)NC2=NC(=CC=C2)Br)N=[N+]=[N-])F

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

C1[C@@H]([C@H]([C@H](N1)C(=O)NC2=NC(=CC=C2)Br)N=[N+]=[N-])F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):