Geometry & MOs

Info

ID:	306398
PubChem CID:	125011588
Reduced:	SO2N4C16H16 (1)
Stoich.:	AB2C4D16E16 (1)
Weight, g/mol:	421.21139
ΔH_f, kcal/mol:	-3.37
Dipole, Da:	9.53
IP(EA), eV:	-8.78(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-[(3S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-1H-pyrazol-4-yl]pyridin-2-amine

Drug info:

PubChemData

Smile

C1CCN([C@@H](C1)C2=CC(=O)N3C=CN=C3N2)C(=O)C4=CC=CS4

DOS

IR

Vibrations