Geometry & MOs

Info

ID:	306384
PubChem CID:	125011509
Reduced:	O2F3N5C21H22 (1)
Stoich.:	A2B3C5D21E22 (1)
Weight, g/mol:	343.16444
ΔH_f, kcal/mol:	-135.83
Dipole, Da:	4.47
IP(EA), eV:	-8.91(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[(6S)-4-(1-methylpyrazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-4-carboxamide

Drug info:

PubChemData

Smile

CN1C(=CC(=N1)[C@H]2CN(CCO2)C3=NC=CN=C3)CCOC4=CC=C(C=C4)C(F)(F)F

DOS

IR

Vibrations