Geometry & MOs

Info

ID:	187883
PubChem CID:	77638070
Reduced:	ClFO3N5C19H29 (1)
Stoich.:	ABC3D5E19F29 (1)
Weight, g/mol:	258.086524
ΔH_f, kcal/mol:	-159.75
Dipole, Da:	6.38
IP(EA), eV:	-9.3(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3H-1,2,4-triazol-3-yl]carbamic acid

Drug info:

PubChemData

Smile

CC1(CN(CCN1C)C)C2NC(C(C(=O)N2)O)C(=O)NCC3=CC=C(C=C3)F.Cl

DOS

IR

Vibrations