Geometry & MOs

Info

ID:	140995
PubChem CID:	52797366
Reduced:	S2N3O3C22H30 (1)
Stoich.:	A2B3C3D22E30 (1)
Weight, g/mol:	424.172225
ΔH_f, kcal/mol:	-66.69
Dipole, Da:	4.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.034757
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1C)S(=O)(=O)N(C)C)C(=O)NC2=CC=CC=C2C[NH+]3CCSCC3

DOS

IR

Vibrations