Geometry & MOs

Info

ID:	185062
PubChem CID:	77250133
Reduced:	O2N3C9H10 (2)
Stoich.:	A2B3C9D10 (2)
Weight, g/mol:	481.13247
ΔH_f, kcal/mol:	-34.1
Dipole, Da:	5.22
IP(EA), eV:	-9.42(-2.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-[5-bromo-3-(2-hydroxypropanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-tert-butylcarbamic acid

Drug info:

PubChemData

Smile

C1CN(C2=NC=NC(=C2OC1)N=C3C=CC=NC3=O)C4CCN(CC4)C(=O)O

DOS

IR

Vibrations