Geometry & MOs

Info

ID:	134896
PubChem CID:	51777485
Reduced:	NOC11H17 (2)
Stoich.:	ABC11D17 (2)
Weight, g/mol:	470.223929
ΔH_f, kcal/mol:	-105.86
Dipole, Da:	2.41
IP(EA), eV:	-9.27(0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E,2S)-2-[methyl-[(3R)-3-phenylbutanoyl]amino]-N-[(4-methylphenyl)sulfonylmethyl]hept-3-enamide

Drug info:

PubChemData

Smile

CCC/C=C/[C@H](C(=O)NC(C)(C)C)N(C)C(=O)C[C@H](C)C1=CC=CC=C1

DOS

IR

Vibrations