Geometry & MOs

Info

ID:	139051
PubChem CID:	52465374
Reduced:	ClSO2N3C19H25 (1)
Stoich.:	ABC2D3E19F25 (1)
Weight, g/mol:	378.288243
ΔH_f, kcal/mol:	-43.53
Dipole, Da:	2.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.129123
Charge, e:	0

Chem-info

IUPAC name:

N-[(2S)-3-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)butan-2-yl]adamantane-1-carboxamide

Drug info:

PubChemData

Smile

C[NH+](C)[C@@H](CNC(=O)CCCNC(=O)C1=CSC=C1)C2=CC=CC=C2Cl

DOS

IR

Vibrations