Geometry & MOs

Info

ID:	187221
PubChem CID:	77545977
Reduced:	O2N3C22H31 (1)
Stoich.:	A2B3C22D31 (1)
Weight, g/mol:	472.12224
ΔH_f, kcal/mol:	-90.67
Dipole, Da:	7.34
IP(EA), eV:	-8.8(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-amino-N-[1-(4-bromophenyl)-3-hydroxypropyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1CCCN1CCN2CCC3=C(C2=O)C=CC(=C3)C(=O)NC4CCCC4

DOS

IR

Vibrations