Geometry & MOs

Info

ID:	316143
PubChem CID:	126630203
Reduced:	SO2N5H25C27 (1)
Stoich.:	AB2C5D25E27 (1)
Weight, g/mol:	456.216141
ΔH_f, kcal/mol:	52.16
Dipole, Da:	5.36
IP(EA), eV:	-9.21(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[[3-hydroxy-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-2,3-dihydroinden-1-yl]methyl]carbamate

Drug info:

PubChemData

Smile

C1C2=CC=CC=C2CC1(CN)C3=NC=CC(=C3)C4=C(C(=NC=C4)NS(=O)(=O)C5=CC=CC=C5)C=N

DOS

IR

Vibrations