Geometry & MOs

Info

ID:	447639
PubChem CID:	135284398
Reduced:	S2O3N5C18H21 (1)
Stoich.:	A2B3C5D18E21 (1)
Weight, g/mol:	448.247441
ΔH_f, kcal/mol:	-28.81
Dipole, Da:	6.82
IP(EA), eV:	-9.36(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[1-[2-cyano-4-(1H-pyrrolo[3,2-b]pyridin-7-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC1(CCN(CC1)C2CCOC3=C2C=CC(=C3)S(=O)(=O)NC4=NC=NS4)C#N

DOS

IR

Vibrations