Geometry & MOs

Info

ID:	319738
PubChem CID:	126657144
Reduced:	SN2O3C20H20 (1)
Stoich.:	AB2C3D20E20 (1)
Weight, g/mol:	406.200491
ΔH_f, kcal/mol:	-57.81
Dipole, Da:	2.32
IP(EA), eV:	-8.87(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-[[(4S)-7-[1-(cyclopropylmethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridin-4-yl]methanediol

Drug info:

PubChemData

Smile

C1COC2=C([C@H]1CNC3=C(C=CN=C3)C(O)O)C=CC(=C2)C4=CC=CS4

DOS

IR

Vibrations