Geometry & MOs

Info

ID:	141687
PubChem CID:	52916770
Reduced:	OBr2N5H17C21 (1)
Stoich.:	AB2C5D17E21 (1)
Weight, g/mol:	486.187875
ΔH_f, kcal/mol:	110.3
Dipole, Da:	3.96
IP(EA), eV:	-8.47(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-[(6-aminopyridin-3-yl)methyl]-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanamide

Drug info:

PubChemData

Smile

C1=CC(=CC=C1NCC(CN2C3=C(C=C(C=C3)Br)C4=C2C=CC(=C4)Br)O)N=[N+]=[N-]

DOS

IR

Vibrations