Geometry & MOs

Info

ID:	398653
PubChem CID:	135034589
Reduced:	ClFN3O4H23C25 (1)
Stoich.:	ABC3D4E23F25 (1)
Weight, g/mol:	237.100108
ΔH_f, kcal/mol:	-114.42
Dipole, Da:	2.28
IP(EA), eV:	-8.56(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3S)-2-[(1R)-1-hydroxyethyl]-4-nitro-3-phenylbutanal

Drug info:

PubChemData

Smile

CCOC1=CC(=C(C=C1)CN(C2=CC(=C(C=C2)F)Cl)C3=NC=NC4=CC(=C(C=C43)O)OC)OC

DOS

IR

Vibrations