Geometry & MOs

Info

ID:	236644
PubChem CID:	92714303
Reduced:	ClFO2N3H17C21 (1)
Stoich.:	ABC2D3E17F21 (1)
Weight, g/mol:	397.099333
ΔH_f, kcal/mol:	-39.57
Dipole, Da:	2.54
IP(EA), eV:	-8.81(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7S)-7-(2-chloro-4-fluoroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CN2[C@H](C3=C(C2=O)C=CC=N3)NC4=C(C=C(C=C4)F)Cl

DOS

IR

Vibrations